Molecular reaction energies#
O2 dissociation#
The first reaction we consider is a simple dissociation of oxygen molecule into two oxygen atoms: O2 → 2O. The dissociation energy is pretty straightforward to define: it is the energy of the products minus the energy of the reactant. \(D = 2*E_O - E_{O_2}\). It would appear that we simply calculate the energy of an oxygen atom, and the energy of an oxygen molecule and evaluate the formula. Let us do that.
Simple estimate of O2 dissociation energy#
from vasp import Vasp
from ase import Atom, Atoms
atoms = Atoms([Atom('O', [5, 5, 5])],
cell=(10, 10, 10))
calc = Vasp(label='molecules/O',
xc='PBE',
encut=400,
ismear=0,
atoms=atoms)
E_O = atoms.get_potential_energy()
# now relaxed O2 dimer
atoms = Atoms([Atom('O', [5, 5, 5]),
Atom('O', [6.22, 5, 5])],
cell=(10, 10, 10))
calc = Vasp(label='molecules/O2',
xc='PBE',
encut=400,
ismear=0,
ibrion=2,
nsw=10,
atoms=atoms)
E_O2 = atoms.get_potential_energy()
if None not in (E_O, E_O2):
print('O2 -> 2O D = {0:1.3f} eV'.format(2 * E_O - E_O2))
O2 -> 2O D = 8.619 eV
The answer we have obtained is way too high! Experimentally the dissociation energy is about 5.2 eV (need reference), which is very different than what we calculated! Let us consider some factors that contribute to this error.
We implicitly neglected spin-polarization in the example above. That could be a problem, since the O2 molecule can be in one of two spin states, a singlet or a triplet, and these should have different energies. Furthermore, the oxygen atom can be a singlet or a triplet, and these would have different energies. To account for spin polarization, we have to tell VASP to use spin-polarization, and give initial guesses for the magnetic moments of the atoms. Let us try again with spin polarization.
Estimating O2 dissociation energy with spin polarization in triplet ground states#
To tell VASP to use spin-polarization we use [BROKEN LINK: incar:ISPIN]=2, and we set initial guesses for magnetic moments on the atoms with the magmom keyword. In a triplet state there are two electrons with spins of the same sign.
from vasp import Vasp
from ase import Atom, Atoms
atoms = Atoms([Atom('O', [5, 5, 5], magmom=2)],
cell=(10, 10, 10))
calc = Vasp(label='molecules/O-sp-triplet',
xc='PBE',
encut=400,
ismear=0,
ispin=2, # turn spin-polarization on
atoms=atoms)
E_O = atoms.get_potential_energy()
print('Magnetic moment on O = {0} Bohr'
' magnetons'.format(atoms.get_magnetic_moment()))
# now relaxed O2 dimer
atoms = Atoms([Atom('O', [5, 5, 5], magmom=1),
Atom('O', [6.22, 5, 5], magmom=1)],
cell=(10, 10, 10))
calc = Vasp(label='molecules/O2-sp-triplet',
xc='PBE',
encut=400,
ismear=0,
ispin=2, # turn spin-polarization on
ibrion=2, # make sure we relax the geometry
nsw=10,
atoms=atoms)
E_O2 = atoms.get_potential_energy()
# verify magnetic moment
print('Magnetic moment on O2 = {0} Bohr'
' magnetons'.format(atoms.get_magnetic_moment()))
if None not in (E_O, E_O2):
print('O2 -> 2O D = {0:1.3f} eV'.format(2 * E_O - E_O2))
Magnetic moment on O = 1.0 Bohr magnetons
Magnetic moment on O2 = 2.0 Bohr magnetons
O2 -> 2O D = 6.746 eV
This is much closer to accepted literature values for the DFT-GGA \(O_2\) dissociation energy. It is still more than 1 eV above an experimental value, but most of that error is due to the GGA exchange correlation functional. Some additional parameters that might need to be checked for convergence are the SIGMA value (it is probably too high for a molecule), as well as the cutoff energy. Oxygen is a “hard” atom that requires a high cutoff energy to achieve high levels of convergence.
Looking at the two spin densities#
In a spin-polarized calculation there are actually two electron densities: one for spin-up and one for spin-down. We will look at the differences in these two through the density of states.
from vasp import Vasp
from ase.dft.dos import *
calc = Vasp(label='molecules/O2-sp-triplet')
dos = DOS(calc, width=0.2)
d_up = dos.get_dos(spin=0)
d_down = dos.get_dos(spin=1)
e = dos.get_energies()
ind = e <= 0.0
# integrate up to 0eV
print('number of up states = {0}'.format(np.trapz(d_up[ind], e[ind])))
print('number of down states = {0}'.format(np.trapz(d_down[ind], e[ind])))
import pylab as plt
plt.plot(e, d_up,
e, -d_down)
plt.xlabel('energy [eV]')
plt.ylabel('DOS')
plt.legend(['up', 'down'])
number of up states = 6.999684295747544
number of down states = 6.999684295747544
You can see in Figure ref:fig:o2-sp-dos that there are two different densities of states for the two spins. One has 7 electrons in it (the blue lines), and the other has 5 electrons in it (the green line). The difference of two electrons leads to the magnetic moment of 2 which we calculated earlier. Remember that only peaks in the DOS below the Fermi level are occupied. It is customary to set the Fermi level to 0 eV in DOS plots. The peaks roughly correspond to electrons. For example, the blue peak between -25 and -30 eV corresponds to one electron, in a 1s orbital, where as the blue peak between -5 and -10 eV corresponds to three electrons.
Convergence study of the O2 dissociation energy#
from vasp import Vasp
from ase import Atom, Atoms
encuts = [250, 300, 350, 400, 450, 500, 550]
D = []
for encut in encuts:
atoms = Atoms([Atom('O', [5, 5, 5], magmom=2)],
cell=(10, 10, 10))
calc = Vasp('molecules/O-sp-triplet-{0}'.format(encut),
xc='PBE',
encut=encut,
ismear=0,
ispin=2,
atoms=atoms)
E_O = atoms.get_potential_energy()
# now relaxed O2 dimer
atoms = Atoms([Atom('O', [5, 5, 5], magmom=1),
Atom('O', [6.22, 5, 5], magmom=1)],
cell=(10, 10, 10))
calc = Vasp('molecules/O2-sp-triplet-{0}'.format(encut),
xc='PBE',
encut=encut,
ismear=0,
ispin=2, # turn spin-polarization on
ibrion=2, # this turns relaxation on
nsw=10,
atoms=atoms)
E_O2 = atoms.get_potential_energy()
if None not in (E_O, E_O2):
d = 2*E_O - E_O2
D.append(d)
print('O2 -> 2O encut = {0} D = {1:1.3f} eV'.format(encut, d))
import matplotlib.pyplot as plt
plt.plot(encuts, D)
plt.xlabel('ENCUT (eV)')
plt.ylabel('O$_2$ dissociation energy (eV)');
O2 -> 2O encut = 250 D = 6.776 eV
O2 -> 2O encut = 300 D = 6.804 eV
O2 -> 2O encut = 350 D = 6.785 eV
O2 -> 2O encut = 400 D = 6.746 eV
O2 -> 2O encut = 450 D = 6.727 eV
O2 -> 2O encut = 500 D = 6.725 eV
O2 -> 2O encut = 550 D = 6.728 eV
Based on these results (Figure ref:fig:o2-encut), you could argue the dissociation energy is converged to about 2 meV at a planewave cutoff of 450 eV, and within 50 meV at 350 eV cutoff. You have to decide what an appropriate level of convergence is. Note that increasing the planewave cutoff significantly increases the computational time, so you are balancing level of convergence with computational speed. It would appear that planewave cutoff is not the cause for the discrepancy between our calculations and literature values.
import os
encuts = [250, 300, 350, 400, 450, 500, 550]
print('encut (eV) Total CPU time')
print('--------------------------------------------------------')
for encut in encuts:
OUTCAR = 'molecules/O2-sp-triplet-{0}/OUTCAR'.format(encut)
if os.path.exists(OUTCAR):
with open(OUTCAR) as f:
for line in f:
if 'Total CPU time' in line:
print(f'{encut:4d} {line.strip().split()[-1]} seconds')
break
else:
print(f'{encut:4d} [calculation not found]')
encut (eV) Total CPU time
--------------------------------------------------------
250 7.892 seconds
300 10.286 seconds
350 14.238 seconds
400 17.892 seconds
450 23.054 seconds
500 25.798 seconds
550 29.507 seconds
Illustration of the effect of SIGMA#
The methodology for extrapolation of the total energy to absolute zero is only valid for a continuous density of states at the Fermi level cite:Kresse199615. Consequently, it should not be used for semiconductors, molecules or atoms. In VASP, this means a very small Fermi temperature (SIGMA) should be used. The O2 dissociation energy as a function of SIGMA is shown in Figure ref:fig:sigma-o2-diss. A variation of nearly 0.2 eV is seen from the default Fermi temperature of \(k_bT=0.2\) eV and the value of \(k_bT=0.0001\) eV. However, virtually no change was observed for a hydrogen atom or molecule or for an oxygen molecule as a function of the Fermi temperature. It is recommended that the total energy be calculated at several values of the Fermi temperature to make sure the total energy is converged with respect to the Fermi temperature.
We were not careful in selecting a good value for [BROKEN LINK: incar:SIGMA] in the calculations above. The default value of SIGMA is 0.2, which may be fine for metals, but it is not correct for molecules. SIGMA is the broadening factor used to smear the electronic density of states at the Fermi level. For a metal with a continuous density of states this is appropriate, but for molecules with discrete energy states it does not make sense. We are somewhat forced to use the machinery designed for metals on molecules. The solution is to use a very small SIGMA. Ideally you would use SIGMA=0, but that is not practical for convergence reasons, so we try to find what is small enough. Let us examine the effect of SIGMA on the dissociation energy here.
from vasp import Vasp
from ase import Atom, Atoms
sigmas = [0.2, 0.1, 0.05, 0.02, 0.01, 0.001]
D = []
for sigma in sigmas:
atoms = Atoms([Atom('O',[5, 5, 5], magmom=2)],
cell=(10, 10, 10))
calc = Vasp(label='molecules/O-sp-triplet-sigma-{0}'.format(sigma),
xc='PBE',
encut=400,
ismear=0,
sigma=sigma,
ispin=2,
atoms=atoms)
E_O = atoms.get_potential_energy()
# now relaxed O2 dimer
atoms = Atoms([Atom('O',[5, 5, 5],magmom=1),
Atom('O',[6.22, 5, 5],magmom=1)],
cell=(10, 10, 10))
calc = Vasp(label='molecules/O2-sp-triplet-sigma-{0}'.format(sigma),
xc='PBE',
encut=400,
ismear=0,
sigma=sigma,
ispin=2, # turn spin-polarization on
ibrion=2, # make sure we relax the geometry
nsw=10,
atoms=atoms)
E_O2 = atoms.get_potential_energy()
if None not in (E_O, E_O2):
d = 2 * E_O - E_O2
D.append(d)
print('O2 -> 2O sigma = {0} D = {1:1.3f} eV'.format(sigma, d))
import matplotlib.pyplot as plt
plt.plot(sigmas, D, 'bo-')
plt.xlabel('SIGMA (eV)')
plt.ylabel('O$_2$ dissociation energy (eV)');
O2 -> 2O sigma = 0.2 D = 6.669 eV
O2 -> 2O sigma = 0.1 D = 6.746 eV
O2 -> 2O sigma = 0.05 D = 6.784 eV
O2 -> 2O sigma = 0.02 D = 6.807 eV
O2 -> 2O sigma = 0.01 D = 6.815 eV
O2 -> 2O sigma = 0.001 D = 6.822 eV
Clearly SIGMA has an effect, but it does not move the dissociation energy closer to the literature values!
Estimating singlet oxygen dissociation energy#
Finally, let us consider the case where each species is in the singlet state.
from vasp import Vasp
from ase import Atom, Atoms
atoms = Atoms([Atom('O', [5, 5, 5], magmom=0)],
cell=(10, 10, 10))
calc = Vasp(label='molecules/O-sp-singlet',
xc='PBE',
encut=400,
ismear=0,
ispin=2,
nupdown=0, # Force singlet: N_up - N_down = 0
atoms=atoms)
E_O = atoms.get_potential_energy()
print('Magnetic moment on O = {0} Bohr'
' magnetons'.format(atoms.get_magnetic_moment()))
# now relaxed O2 dimer
atoms = Atoms([Atom('O', [5, 5, 5], magmom=1),
Atom('O', [6.22, 5, 5], magmom=-1)],
cell=(10, 10, 10))
calc = Vasp(label='molecules/O2-sp-singlet',
xc='PBE',
encut=400,
ismear=0,
ispin=2, # turn spin-polarization on
ibrion=2, # make sure we relax the geometry
nupdown=0, # Force singlet: N_up - N_down = 0
nsw=10,
atoms=atoms)
E_O2 = atoms.get_potential_energy()
# verify magnetic moment
print('O2 molecule magnetic moment = ', atoms.get_magnetic_moment())
if None not in (E_O, E_O2):
print('O2 -> 2O D = {0:1.3f} eV'.format(2 * E_O - E_O2))
Magnetic moment on O = 0.0 Bohr magnetons
O2 molecule magnetic moment = 0.0
O2 -> 2O D = 8.619 eV
Let us directly compare their total energies:
from vasp import Vasp
calc = Vasp(label='molecules/O2-sp-singlet')
print('singlet: {0} eV'.format(calc.potential_energy))
calc = Vasp(label='molecules/O2-sp-triplet')
print('triplet: {0} eV'.format(calc.potential_energy))
singlet: -8.77355744 eV
triplet: -9.84813402 eV
You can see here the triplet state has an energy that is 1 eV more stable than the singlet state.
Estimating triplet oxygen dissociation energy with low symmetry#
It has been suggested that breaking spherical symmetry of the atom can result in lower energy of the atom. The symmetry is broken by putting the atom off-center in a box. We will examine the total energy of an oxygen atom in a few geometries. First, let us consider variations of a square box.
from vasp import Vasp
from ase import Atom, Atoms
# square box origin
atoms = Atoms([Atom('O', [0, 0, 0], magmom=2)],
cell=(10, 10, 10))
pars = dict(xc='PBE',
encut=400,
ismear=0,
sigma=0.01,
ispin=2)
calc = Vasp(label='molecules/O-square-box-origin',
atoms=atoms, **pars)
print('Square box (origin): E = {0} eV'.format(atoms.get_potential_energy()))
# square box center
atoms = Atoms([Atom('O', [5, 5, 5], magmom=2)],
cell=(10, 10, 10))
calc = Vasp(label='molecules/O-square-box-center',
atoms=atoms, **pars)
print('Square box (center): E = {0} eV'.format(atoms.get_potential_energy()))
# square box random
atoms = Atoms([Atom('O', [2.13, 7.32, 1.11], magmom=2)],
cell=(10, 10, 10))
calc = Vasp(label='molecules/O-square-box-random',
atoms=atoms, **pars)
print('Square box (random): E = {0} eV'.format(atoms.get_potential_energy()))
Square box (origin): E = -1.51651409 eV
Square box (center): E = -1.51651344 eV
Square box (random): E = -1.5152472 eV
There is no significant difference in these energies. The origin and center calculations are identical in energy. The meV variation in the random calculation is negligible. Now, let us consider some non-square boxes.
# calculate O atom energy in orthorhombic boxes
from vasp import Vasp
from ase import Atom, Atoms
# orthorhombic box origin
atoms = Atoms([Atom('O', [0, 0, 0], magmom=2)],
cell=(8, 9, 10))
calc = Vasp(label='molecules/O-orthorhombic-box-origin',
xc='PBE',
encut=400,
ismear=0,
sigma=0.01,
ispin=2,
atoms=atoms)
print('Orthorhombic box (origin): E = {0} eV'.format(atoms.get_potential_energy()))
# orthorhombic box center
atoms = Atoms([Atom('O', [4, 4.5, 5], magmom=2)],
cell=(8, 9, 10))
calc = Vasp(label='molecules/O-orthorhombic-box-center',
xc='PBE',
encut=400,
ismear=0,
sigma=0.01,
ispin=2,
atoms=atoms)
print('Orthorhombic box (center): E = {0} eV'.format(atoms.get_potential_energy()))
# orthorhombic box random
atoms = Atoms([Atom('O', [2.13, 7.32, 1.11], magmom=2)],
cell=(8, 9, 10))
calc = Vasp(label='molecules/O-orthorhombic-box-random',
xc='PBE',
encut=400,
ismear=0,
sigma=0.01,
ispin=2,
atoms=atoms)
print('Orthorhombic box (random): E = {0} eV'.format(atoms.get_potential_energy()))
Orthorhombic box (origin): E = -1.89366996 eV
Orthorhombic box (center): E = -1.89367391 eV
Orthorhombic box (random): E = -1.89312787 eV
There doesn’t seem to be a big difference here. It used to be more significant (10+ years ago).
from vasp import Vasp
from ase import Atom, Atoms
atoms = Atoms([Atom('O', [5.1, 4.2, 6.1], magmom=2)],
cell=(8, 9, 10))
calc = Vasp(label='molecules/O-sp-triplet-lowsym',
xc='PBE',
encut=400,
ismear=0,
sigma=0.01,
ispin=2,
atoms=atoms)
E_O = atoms.get_potential_energy()
print('Magnetic moment on O = {0} Bohr magnetons'.format(atoms.get_magnetic_moment()))
# now relaxed O2 dimer
atoms = Atoms([Atom('O', [5, 5, 5], magmom=1),
Atom('O', [6.22, 5, 5], magmom=1)],
cell=(10, 10, 10))
calc = Vasp(label='molecules/O2-sp-triplet',
xc='PBE',
encut=400,
ismear=0,
sigma=0.01,
ispin=2, # turn spin-polarization on
ibrion=2, # make sure we relax the geometry
nsw=10,
atoms=atoms)
E_O2 = atoms.get_potential_energy()
# verify magnetic moment
print('Magnetic moment on O2 = {0} Bohr magnetons'.format(atoms.get_magnetic_moment()))
if None not in (E_O, E_O2):
print('E_O: ', E_O)
print('O2 -> 2O D = {0:1.3f} eV'.format(2 * E_O - E_O2))
Magnetic moment on O = 1.0 Bohr magnetons
Magnetic moment on O2 = 2.0 Bohr magnetons
E_O: -1.8931451
O2 -> 2O D = 6.062 eV
This actually agrees within 30-50 meV of reported literature values, although still nearly an eV greater than the experimental dissociation energy. Note that with a different “random” position, we get the lower energy for the O atom. All the disagreement we had been seeing was apparently in the O atom energy. So, if you do not need the dissociation energy in your analysis, you will not see the error. Also note that this error is specific to there being a spherical atom in a symmetric cell. This is not a problem for most molecules, which are generally non-spherical.
Verifying the magnetic moments on each atom#
It is one thing to see the total magnetic moment of a singlet state, and another to ask what are the magnetic moments on each atom. In VASP you must use incar:LORBIT = 11 to get the magnetic moments of the atoms written out.
from vasp import Vasp
import shutil
import os
src = 'molecules/O2-sp-singlet'
dst = 'molecules/O2-sp-singlet-magmoms'
# Copy instead of clone (deprecated)
if os.path.exists(src) and not os.path.exists(dst):
shutil.copytree(src, dst)
calc = Vasp(label=dst)
try:
calc.set(lorbit=11)
atoms = calc.get_atoms()
magmoms = atoms.get_magnetic_moments()
print('Magnetic moments: {}'.format(magmoms))
except Exception as e:
print('Calculation not ready: {}'.format(e))
Calculation not ready: Calculator has no atoms
Note the atomic magnetic moments do not add up to the total magnetic moment. The atomic magnetic moments are not really true observable properties. The moments are determined by a projection method that probably involves a spherical orbital, so the moments may be over or underestimated.
Using a different potential#
It is possible we need a higher quality potential to get the 6.02 eV value quoted by many in the literature. Here we try the Osv potential, which treats the 1s electrons as valence electrons. Note however, the ENMIN in the POTCAR is very high!
! grep ENMIN $VASP_PP_PATH/potpaw_PBE/O_sv/POTCAR
1016.62s - pydevd: Sending message related to process being replaced timed-out after 5 seconds
grep: /opt/vasp_pp/5.4/potpaw_PBE/O_sv/POTCAR: No such file or directory
from vasp import Vasp
from ase import Atom, Atoms
atoms = Atoms([Atom('O', [4, 4.5, 5], magmom=2)],
cell=(8, 9, 10))
calc = Vasp(label='molecules/O-sp-triplet-lowsym-s',
xc='PBE',
ismear=0,
ispin=2,
sigma=0.01,
setups={'O': '_s'},
atoms=atoms)
E_O = atoms.get_potential_energy()
print(E_O)
1065.58s - pydevd: Sending message related to process being replaced timed-out after 5 seconds
-1.89367391
In the following calculation, we let VASP select an appropriate ENCUT value.
from vasp import Vasp
from ase import Atom, Atoms
atoms = Atoms([Atom('O', [4, 4.5, 5], magmom=2)],
cell=(8, 9, 10))
calc = Vasp(label='molecules/O-sp-triplet-lowsym-s',
xc='PBE',
ismear=0,
ispin=2,
sigma=0.01,
setups={'O': '_s'},
atoms=atoms)
E_O = atoms.get_potential_energy()
print('Magnetic moment on O = {0} Bohr'
' magnetons'.format(atoms.get_magnetic_moment()))
# now relaxed O2 dimer
atoms = Atoms([Atom('O', [5, 5, 5], magmom=1),
Atom('O', [6.22, 5, 5], magmom=1)],
cell=(10, 10, 10))
calc = Vasp(label='molecules/O2-sp-triplet-s',
xc='PBE',
ismear=0,
sigma=0.01,
ispin=2, # turn spin-polarization on
ibrion=2, # make sure we relax the geometry
nsw=10,
setups={'O': '_s'},
atoms=atoms)
E_O2 = atoms.get_potential_energy()
# verify magnetic moment
print('Magnetic moment on O2 = {0} Bohr'
' magnetons'.format(atoms.get_magnetic_moment()))
if None not in (E_O, E_O2):
print('O2 -> 2O D = {0:1.3f} eV'.format(2*E_O - E_O2))
Magnetic moment on O = 1.0 Bohr magnetons
Magnetic moment on O2 = 2.0 Bohr magnetons
O2 -> 2O D = 6.061 eV
This result is close to other reported values. It is possibly not converged, since we let VASP choose the ENCUT value, and that value is the ENMIN value in the POTCAR. Nevertheless, the point is that a harder potential does not fix the problem of overbinding in the O2 molecule. That is a fundamental flaw in the GGA exchange-correlation functional.
Water gas shift example#
We consider calculating the reaction energy of the water-gas shift reaction in this example.
CO + H2O \(\leftrightharpoons\) CO2 + H2
We define the reaction energy as the difference in energy between the products and reactants.
\(\Delta E = E_{CO_2} + E_{H_2} - E_{CO} - E_{H_2O}\)
For now, we compute this energy simply as the difference in DFT energies. In the next section we will add zero-point energies and compute the energy difference as a function of temperature. For now, we simply need to compute the total energy of each molecule in its equilibrium geometry.
from ase.build import molecule
from vasp import Vasp
# first we define our molecules. These will automatically be at the coordinates from the G2 database.
CO = molecule('CO')
CO.set_cell([8, 8, 8], scale_atoms=False)
H2O = molecule('H2O')
H2O.set_cell([8, 8, 8], scale_atoms=False)
CO2 = molecule('CO2')
CO2.set_cell([8, 8, 8], scale_atoms=False)
H2 = molecule('H2')
H2.set_cell([8, 8, 8], scale_atoms=False)
# now the calculators to get the energies
c1 = Vasp(label='molecules/wgs/CO',
xc='PBE',
encut=350,
ismear=0,
ibrion=2,
nsw=10,
atoms=CO)
eCO = CO.get_potential_energy()
c2 = Vasp(label='molecules/wgs/CO2',
xc='PBE',
encut=350,
ismear=0,
ibrion=2,
nsw=10,
atoms=CO2)
eCO2 = CO2.get_potential_energy()
c3 = Vasp(label='molecules/wgs/H2',
xc='PBE',
encut=350,
ismear=0,
ibrion=2,
nsw=10,
atoms=H2)
eH2 = H2.get_potential_energy()
c4 = Vasp(label='molecules/wgs/H2O',
xc='PBE',
encut=350,
ismear=0,
ibrion=2,
nsw=10,
atoms=H2O)
eH2O = H2O.get_potential_energy()
if None in (eCO2, eH2, eCO, eH2O):
pass
else:
dE = eCO2 + eH2 - eCO - eH2O
print('Delta E = {0:1.3f} eV'.format(dE))
print('Delta E = {0:1.3f} kcal/mol'.format(dE * 23.06035))
print('Delta E = {0:1.3f} kJ/mol'.format(dE * 96.485))
Delta E = -0.723 eV
Delta E = -16.675 kcal/mol
Delta E = -69.767 kJ/mol
We estimated the enthalpy of this reaction at standard conditions to be -41 kJ/mol using data from the NIST webbook, which is a fair bit lower than we calculated here. In the next section we will examine whether additional corrections are needed, such as zero-point and temperature corrections.
It is a good idea to verify your calculations and structures are what you expected. Let us print them here. Inspection of these results shows the geometries were all relaxed, i.e., the forces on each atom are less than 0.05 eV/Å.
Temperature dependent water gas shift equilibrium constant#
To correct the reaction energy for temperature effects, we must compute the vibrational frequencies of each species, and estimate the temperature dependent contributions to vibrational energy and entropy. We will break these calculations into several pieces. First we do each vibrational calculation. After those are done, we can get the data and construct the thermochemistry objects we need to estimate the reaction energy as a function of temperature (at constant pressure).
CO vibrations#
from vasp import Vasp
# get relaxed geometry
calc = Vasp(label='molecules/wgs/CO')
CO = calc.load_atoms()
# now do the vibrations
calc = Vasp(label='molecules/wgs/CO-vib',
xc='PBE',
encut=350,
ismear=0,
ibrion=6,
nfree=2,
potim=0.02,
nsw=1,
atoms=CO)
calc.calculate()
vib_freq = calc.get_vibrational_frequencies()
for i, f in enumerate(vib_freq):
print('{0:02d}: {1} cm^(-1)'.format(i, f))
00: 2115.730848 cm^(-1)
01: 61.321317 cm^(-1)
02: 61.321317 cm^(-1)
03: -0.990131 cm^(-1)
04: -18.24294 cm^(-1)
05: -18.24294 cm^(-1)
CO has only one vibrational mode (3N-5 = 6 - 5 = 1). The other 5 modes are 3 translations and 2 rotations.
CO2 vibrations#
from vasp import Vasp
# get relaxed geometry
calc = Vasp(label='molecules/wgs/CO2')
CO2 = calc.load_atoms()
# now do the vibrations
calc = Vasp(label='molecules/wgs/CO2-vib',
xc='PBE',
encut=350,
ismear=0,
ibrion=6,
nfree=2,
potim=0.02,
nsw=1,
atoms=CO2)
calc.calculate()
vib_freq = calc.get_vibrational_frequencies()
for i, f in enumerate(vib_freq):
print('{0:02d}: {1} cm^(-1)'.format(i, f))
00: 2353.986763 cm^(-1)
01: 1317.0301 cm^(-1)
02: 634.89982 cm^(-1)
03: 634.89982 cm^(-1)
04: -0.352766 cm^(-1)
05: -1.759424 cm^(-1)
06: -1.759424 cm^(-1)
07: -62.584679 cm^(-1)
08: -62.584679 cm^(-1)
\(CO_2\) is a linear molecule with 3N-5 = 4 vibrational modes. They are the first four frequencies in the output above.
H2 vibrations#
from vasp import Vasp
# get relaxed geometry
H2 = Vasp(label='molecules/wgs/H2').load_atoms()
# now do the vibrations
calc = Vasp(label='molecules/wgs/H2-vib',
xc='PBE',
encut=350,
ismear=0,
ibrion=6,
nfree=2,
potim=0.02,
nsw=1,
atoms=H2)
calc.calculate()
vib_freq = calc.get_vibrational_frequencies()
for i, f in enumerate(vib_freq):
print('{0:02d}: {1} cm^(-1)'.format(i, f))
00: 4281.989878 cm^(-1)
01: 129.781771 cm^(-1)
02: 129.781771 cm^(-1)
03: 3e-06 cm^(-1)
04: 0.0 cm^(-1)
05: 0.0 cm^(-1)
There is only one frequency of importance (the one at 4281 cm\(^{-1}\)) for the linear H2 molecule.
H2O vibrations#
from vasp import Vasp
# get relaxed geometry
H2O = Vasp(label='molecules/wgs/H2O').load_atoms()
# now do the vibrations
calc = Vasp(label='molecules/wgs/H2O-vib',
xc='PBE',
encut=350,
ismear=0,
ibrion=6,
nfree=2,
potim=0.02,
nsw=1,
atoms=H2O)
calc.calculate()
vib_freq = calc.get_vibrational_frequencies()
for i, f in enumerate(vib_freq):
print('{0:02d}: {1} cm^(-1)'.format(i, f))
00: 3782.098917 cm^(-1)
01: 3672.156678 cm^(-1)
02: 1586.223856 cm^(-1)
03: 135.811729 cm^(-1)
04: 16.270833 cm^(-1)
05: -0.20898 cm^(-1)
06: -26.313669 cm^(-1)
07: -106.86637 cm^(-1)
08: -131.250349 cm^(-1)
Water has 3N-6 = 3 vibrational modes.
Thermochemistry#
Now we are ready. We have the electronic energies and vibrational frequencies of each species in the reaction. pydoc:ase.thermochemistry.IdealGasThermo
from ase.thermochemistry import IdealGasThermo
from vasp import Vasp
import numpy as np
import matplotlib.pyplot as plt
# first we get the electronic energies
c1 = Vasp(label='molecules/wgs/CO')
E_CO = c1.potential_energy
CO = c1.load_atoms()
c2 = Vasp(label='molecules/wgs/CO2')
E_CO2 = c2.potential_energy
CO2 = c2.load_atoms()
c3 = Vasp(label='molecules/wgs/H2')
E_H2 = c3.potential_energy
H2 = c3.load_atoms()
c4 = Vasp(label='molecules/wgs/H2O')
E_H2O = c4.potential_energy
H2O = c4.load_atoms()
# now we get the vibrational energies
h = 4.1356675e-15 # eV * s
c = 3.0e10 # cm / s
calc = Vasp(label='molecules/wgs/CO-vib')
vib_freq = calc.get_vibrational_frequencies()
CO_vib_energies = [h * c * nu for nu in vib_freq]
calc = Vasp(label='molecules/wgs/CO2-vib')
vib_freq = calc.get_vibrational_frequencies()
CO2_vib_energies = [h * c * nu for nu in vib_freq]
calc = Vasp(label='molecules/wgs/H2-vib')
vib_freq = calc.get_vibrational_frequencies()
H2_vib_energies = [h * c * nu for nu in vib_freq]
calc = Vasp(label='molecules/wgs/H2O-vib')
vib_freq = calc.get_vibrational_frequencies()
H2O_vib_energies = [h * c * nu for nu in vib_freq]
# now we make a thermo object for each molecule
CO_t = IdealGasThermo(vib_energies=CO_vib_energies[0:0],
potentialenergy=E_CO, atoms=CO,
geometry='linear', symmetrynumber=1,
spin=0)
CO2_t = IdealGasThermo(vib_energies=CO2_vib_energies[0:4],
potentialenergy=E_CO2, atoms=CO2,
geometry='linear', symmetrynumber=2,
spin=0)
H2_t = IdealGasThermo(vib_energies=H2_vib_energies[0:0],
potentialenergy=E_H2, atoms=H2,
geometry='linear', symmetrynumber=2,
spin=0)
H2O_t = IdealGasThermo(vib_energies=H2O_vib_energies[0:3],
potentialenergy=E_H2O, atoms=H2O,
geometry='nonlinear', symmetrynumber=2,
spin=0)
# now we can compute G_rxn for a range of temperatures from 298 to 1000 K
Trange = np.linspace(298, 1000, 20) # K
P = 101325. # Pa
Grxn = np.array([(CO2_t.get_gibbs_energy(temperature=T, pressure=P)
+ H2_t.get_gibbs_energy(temperature=T, pressure=P)
- H2O_t.get_gibbs_energy(temperature=T, pressure=P)
- CO_t.get_gibbs_energy(temperature=T, pressure=P)) * 96.485
for T in Trange])
Hrxn = np.array([(CO2_t.get_enthalpy(temperature=T)
+ H2_t.get_enthalpy(temperature=T)
- H2O_t.get_enthalpy(temperature=T)
- CO_t.get_enthalpy(temperature=T)) * 96.485
for T in Trange])
plt.plot(Trange, Grxn, 'bo-', label='$\Delta G_{rxn}$')
plt.plot(Trange, Hrxn, 'ro:', label='$\Delta H_{rxn}$')
plt.xlabel('Temperature (K)')
plt.ylabel(r'$\Delta G_{rxn}$ (kJ/mol)')
plt.legend(loc='best')
plt.figure()
R = 8.314e-3 # gas constant in kJ/mol/K
Keq = np.exp(-Grxn/R/Trange)
plt.plot(Trange, Keq)
plt.ylim([0, 100])
plt.xlabel('Temperature (K)')
plt.ylabel('$K_{eq}$')
Enthalpy components at T = 298.00 K:
===============================
E_pot -22.964 eV
E_ZPE 0.307 eV
Cv_trans (0->T) 0.039 eV
Cv_rot (0->T) 0.026 eV
Cv_vib (0->T) 0.008 eV
(C_v -> C_p) 0.026 eV
-------------------------------
H -22.560 eV
===============================
Entropy components at T = 298.00 K and P = 101325.0 Pa:
=================================================
S T*S
S_trans (1 bar) 0.0016173 eV/K 0.482 eV
S_rot 0.0007578 eV/K 0.226 eV
S_elec 0.0000000 eV/K 0.000 eV
S_vib 0.0000351 eV/K 0.010 eV
S (1 bar -> P) -0.0000011 eV/K -0.000 eV
-------------------------------------------------
S 0.0024090 eV/K 0.718 eV
=================================================
Free energy components at T = 298.00 K and P = 101325.0 Pa:
=======================
H -22.560 eV
-T*S -0.718 eV
-----------------------
G -23.278 eV
=======================
Enthalpy components at T = 298.00 K:
===============================
E_pot -6.743 eV
E_ZPE 0.000 eV
Cv_trans (0->T) 0.039 eV
Cv_rot (0->T) 0.026 eV
Cv_vib (0->T) 0.000 eV
(C_v -> C_p) 0.026 eV
-------------------------------
H -6.654 eV
===============================
Entropy components at T = 298.00 K and P = 101325.0 Pa:
=================================================
S T*S
S_trans (1 bar) 0.0012187 eV/K 0.363 eV
S_rot 0.0005250 eV/K 0.156 eV
S_elec 0.0000000 eV/K 0.000 eV
S_vib 0.0000000 eV/K 0.000 eV
S (1 bar -> P) -0.0000011 eV/K -0.000 eV
-------------------------------------------------
S 0.0017425 eV/K 0.519 eV
=================================================
Free energy components at T = 298.00 K and P = 101325.0 Pa:
=======================
H -6.654 eV
-T*S -0.519 eV
-----------------------
G -7.173 eV
=======================
Enthalpy components at T = 298.00 K:
===============================
E_pot -14.193 eV
E_ZPE 0.561 eV
Cv_trans (0->T) 0.039 eV
Cv_rot (0->T) 0.039 eV
Cv_vib (0->T) 0.000 eV
(C_v -> C_p) 0.026 eV
-------------------------------
H -13.529 eV
===============================
Entropy components at T = 298.00 K and P = 101325.0 Pa:
=================================================
S T*S
S_trans (1 bar) 0.0015018 eV/K 0.448 eV
S_rot 0.0009873 eV/K 0.294 eV
S_elec 0.0000000 eV/K 0.000 eV
S_vib 0.0000004 eV/K 0.000 eV
S (1 bar -> P) -0.0000011 eV/K -0.000 eV
-------------------------------------------------
S 0.0024883 eV/K 0.742 eV
=================================================
Free energy components at T = 298.00 K and P = 101325.0 Pa:
=======================
H -13.529 eV
-T*S -0.742 eV
-----------------------
G -14.271 eV
=======================
Enthalpy components at T = 298.00 K:
===============================
E_pot -14.792 eV
E_ZPE 0.000 eV
Cv_trans (0->T) 0.039 eV
Cv_rot (0->T) 0.026 eV
Cv_vib (0->T) 0.000 eV
(C_v -> C_p) 0.026 eV
-------------------------------
H -14.702 eV
===============================
Entropy components at T = 298.00 K and P = 101325.0 Pa:
=================================================
S T*S
S_trans (1 bar) 0.0015589 eV/K 0.465 eV
S_rot 0.0008001 eV/K 0.238 eV
S_elec 0.0000000 eV/K 0.000 eV
S_vib 0.0000000 eV/K 0.000 eV
S (1 bar -> P) -0.0000011 eV/K -0.000 eV
-------------------------------------------------
S 0.0023578 eV/K 0.703 eV
=================================================
Free energy components at T = 298.00 K and P = 101325.0 Pa:
=======================
H -14.702 eV
-T*S -0.703 eV
-----------------------
G -15.405 eV
=======================
Enthalpy components at T = 334.95 K:
===============================
E_pot -22.964 eV
E_ZPE 0.307 eV
Cv_trans (0->T) 0.043 eV
Cv_rot (0->T) 0.029 eV
Cv_vib (0->T) 0.012 eV
(C_v -> C_p) 0.029 eV
-------------------------------
H -22.545 eV
===============================
Entropy components at T = 334.95 K and P = 101325.0 Pa:
=================================================
S T*S
S_trans (1 bar) 0.0016424 eV/K 0.550 eV
S_rot 0.0007678 eV/K 0.257 eV
S_elec 0.0000000 eV/K 0.000 eV
S_vib 0.0000465 eV/K 0.016 eV
S (1 bar -> P) -0.0000011 eV/K -0.000 eV
-------------------------------------------------
S 0.0024557 eV/K 0.823 eV
=================================================
Free energy components at T = 334.95 K and P = 101325.0 Pa:
=======================
H -22.545 eV
-T*S -0.823 eV
-----------------------
G -23.368 eV
=======================
Enthalpy components at T = 334.95 K:
===============================
E_pot -6.743 eV
E_ZPE 0.000 eV
Cv_trans (0->T) 0.043 eV
Cv_rot (0->T) 0.029 eV
Cv_vib (0->T) 0.000 eV
(C_v -> C_p) 0.029 eV
-------------------------------
H -6.642 eV
===============================
Entropy components at T = 334.95 K and P = 101325.0 Pa:
=================================================
S T*S
S_trans (1 bar) 0.0012439 eV/K 0.417 eV
S_rot 0.0005350 eV/K 0.179 eV
S_elec 0.0000000 eV/K 0.000 eV
S_vib 0.0000000 eV/K 0.000 eV
S (1 bar -> P) -0.0000011 eV/K -0.000 eV
-------------------------------------------------
S 0.0017778 eV/K 0.595 eV
=================================================
Free energy components at T = 334.95 K and P = 101325.0 Pa:
=======================
H -6.642 eV
-T*S -0.595 eV
-----------------------
G -7.238 eV
=======================
Enthalpy components at T = 334.95 K:
===============================
E_pot -14.193 eV
E_ZPE 0.561 eV
Cv_trans (0->T) 0.043 eV
Cv_rot (0->T) 0.043 eV
Cv_vib (0->T) 0.000 eV
(C_v -> C_p) 0.029 eV
-------------------------------
H -13.516 eV
===============================
Entropy components at T = 334.95 K and P = 101325.0 Pa:
=================================================
S T*S
S_trans (1 bar) 0.0015270 eV/K 0.511 eV
S_rot 0.0010024 eV/K 0.336 eV
S_elec 0.0000000 eV/K 0.000 eV
S_vib 0.0000007 eV/K 0.000 eV
S (1 bar -> P) -0.0000011 eV/K -0.000 eV
-------------------------------------------------
S 0.0025290 eV/K 0.847 eV
=================================================
Free energy components at T = 334.95 K and P = 101325.0 Pa:
=======================
H -13.516 eV
-T*S -0.847 eV
-----------------------
G -14.363 eV
=======================
Enthalpy components at T = 334.95 K:
===============================
E_pot -14.792 eV
E_ZPE 0.000 eV
Cv_trans (0->T) 0.043 eV
Cv_rot (0->T) 0.029 eV
Cv_vib (0->T) 0.000 eV
(C_v -> C_p) 0.029 eV
-------------------------------
H -14.691 eV
===============================
Entropy components at T = 334.95 K and P = 101325.0 Pa:
=================================================
S T*S
S_trans (1 bar) 0.0015840 eV/K 0.531 eV
S_rot 0.0008102 eV/K 0.271 eV
S_elec 0.0000000 eV/K 0.000 eV
S_vib 0.0000000 eV/K 0.000 eV
S (1 bar -> P) -0.0000011 eV/K -0.000 eV
-------------------------------------------------
S 0.0023931 eV/K 0.802 eV
=================================================
Free energy components at T = 334.95 K and P = 101325.0 Pa:
=======================
H -14.691 eV
-T*S -0.802 eV
-----------------------
G -15.492 eV
=======================
Enthalpy components at T = 371.89 K:
===============================
E_pot -22.964 eV
E_ZPE 0.307 eV
Cv_trans (0->T) 0.048 eV
Cv_rot (0->T) 0.032 eV
Cv_vib (0->T) 0.016 eV
(C_v -> C_p) 0.032 eV
-------------------------------
H -22.530 eV
===============================
Entropy components at T = 371.89 K and P = 101325.0 Pa:
=================================================
S T*S
S_trans (1 bar) 0.0016650 eV/K 0.619 eV
S_rot 0.0007769 eV/K 0.289 eV
S_elec 0.0000000 eV/K 0.000 eV
S_vib 0.0000584 eV/K 0.022 eV
S (1 bar -> P) -0.0000011 eV/K -0.000 eV
-------------------------------------------------
S 0.0024991 eV/K 0.929 eV
=================================================
Free energy components at T = 371.89 K and P = 101325.0 Pa:
=======================
H -22.530 eV
-T*S -0.929 eV
-----------------------
G -23.459 eV
=======================
Enthalpy components at T = 371.89 K:
===============================
E_pot -6.743 eV
E_ZPE 0.000 eV
Cv_trans (0->T) 0.048 eV
Cv_rot (0->T) 0.032 eV
Cv_vib (0->T) 0.000 eV
(C_v -> C_p) 0.032 eV
-------------------------------
H -6.631 eV
===============================
Entropy components at T = 371.89 K and P = 101325.0 Pa:
=================================================
S T*S
S_trans (1 bar) 0.0012664 eV/K 0.471 eV
S_rot 0.0005440 eV/K 0.202 eV
S_elec 0.0000000 eV/K 0.000 eV
S_vib 0.0000000 eV/K 0.000 eV
S (1 bar -> P) -0.0000011 eV/K -0.000 eV
-------------------------------------------------
S 0.0018094 eV/K 0.673 eV
=================================================
Free energy components at T = 371.89 K and P = 101325.0 Pa:
=======================
H -6.631 eV
-T*S -0.673 eV
-----------------------
G -7.304 eV
=======================
Enthalpy components at T = 371.89 K:
===============================
E_pot -14.193 eV
E_ZPE 0.561 eV
Cv_trans (0->T) 0.048 eV
Cv_rot (0->T) 0.048 eV
Cv_vib (0->T) 0.000 eV
(C_v -> C_p) 0.032 eV
-------------------------------
H -13.503 eV
===============================
Entropy components at T = 371.89 K and P = 101325.0 Pa:
=================================================
S T*S
S_trans (1 bar) 0.0015495 eV/K 0.576 eV
S_rot 0.0010159 eV/K 0.378 eV
S_elec 0.0000000 eV/K 0.000 eV
S_vib 0.0000013 eV/K 0.000 eV
S (1 bar -> P) -0.0000011 eV/K -0.000 eV
-------------------------------------------------
S 0.0025656 eV/K 0.954 eV
=================================================
Free energy components at T = 371.89 K and P = 101325.0 Pa:
=======================
H -13.503 eV
-T*S -0.954 eV
-----------------------
G -14.457 eV
=======================
Enthalpy components at T = 371.89 K:
===============================
E_pot -14.792 eV
E_ZPE 0.000 eV
Cv_trans (0->T) 0.048 eV
Cv_rot (0->T) 0.032 eV
Cv_vib (0->T) 0.000 eV
(C_v -> C_p) 0.032 eV
-------------------------------
H -14.680 eV
===============================
Entropy components at T = 371.89 K and P = 101325.0 Pa:
=================================================
S T*S
S_trans (1 bar) 0.0016066 eV/K 0.597 eV
S_rot 0.0008192 eV/K 0.305 eV
S_elec 0.0000000 eV/K 0.000 eV
S_vib 0.0000000 eV/K 0.000 eV
S (1 bar -> P) -0.0000011 eV/K -0.000 eV
-------------------------------------------------
S 0.0024246 eV/K 0.902 eV
=================================================
Free energy components at T = 371.89 K and P = 101325.0 Pa:
=======================
H -14.680 eV
-T*S -0.902 eV
-----------------------
G -15.581 eV
=======================
Enthalpy components at T = 408.84 K:
===============================
E_pot -22.964 eV
E_ZPE 0.307 eV
Cv_trans (0->T) 0.053 eV
Cv_rot (0->T) 0.035 eV
Cv_vib (0->T) 0.021 eV
(C_v -> C_p) 0.035 eV
-------------------------------
H -22.514 eV
===============================
Entropy components at T = 408.84 K and P = 101325.0 Pa:
=================================================
S T*S
S_trans (1 bar) 0.0016854 eV/K 0.689 eV
S_rot 0.0007850 eV/K 0.321 eV
S_elec 0.0000000 eV/K 0.000 eV
S_vib 0.0000706 eV/K 0.029 eV
S (1 bar -> P) -0.0000011 eV/K -0.000 eV
-------------------------------------------------
S 0.0025398 eV/K 1.038 eV
=================================================
Free energy components at T = 408.84 K and P = 101325.0 Pa:
=======================
H -22.514 eV
-T*S -1.038 eV
-----------------------
G -23.552 eV
=======================
Enthalpy components at T = 408.84 K:
===============================
E_pot -6.743 eV
E_ZPE 0.000 eV
Cv_trans (0->T) 0.053 eV
Cv_rot (0->T) 0.035 eV
Cv_vib (0->T) 0.000 eV
(C_v -> C_p) 0.035 eV
-------------------------------
H -6.620 eV
===============================
Entropy components at T = 408.84 K and P = 101325.0 Pa:
=================================================
S T*S
S_trans (1 bar) 0.0012869 eV/K 0.526 eV
S_rot 0.0005522 eV/K 0.226 eV
S_elec 0.0000000 eV/K 0.000 eV
S_vib 0.0000000 eV/K 0.000 eV
S (1 bar -> P) -0.0000011 eV/K -0.000 eV
-------------------------------------------------
S 0.0018379 eV/K 0.751 eV
=================================================
Free energy components at T = 408.84 K and P = 101325.0 Pa:
=======================
H -6.620 eV
-T*S -0.751 eV
-----------------------
G -7.372 eV
=======================
Enthalpy components at T = 408.84 K:
===============================
E_pot -14.193 eV
E_ZPE 0.561 eV
Cv_trans (0->T) 0.053 eV
Cv_rot (0->T) 0.053 eV
Cv_vib (0->T) 0.001 eV
(C_v -> C_p) 0.035 eV
-------------------------------
H -13.490 eV
===============================
Entropy components at T = 408.84 K and P = 101325.0 Pa:
=================================================
S T*S
S_trans (1 bar) 0.0015699 eV/K 0.642 eV
S_rot 0.0010281 eV/K 0.420 eV
S_elec 0.0000000 eV/K 0.000 eV
S_vib 0.0000021 eV/K 0.001 eV
S (1 bar -> P) -0.0000011 eV/K -0.000 eV
-------------------------------------------------
S 0.0025991 eV/K 1.063 eV
=================================================
Free energy components at T = 408.84 K and P = 101325.0 Pa:
=======================
H -13.490 eV
-T*S -1.063 eV
-----------------------
G -14.553 eV
=======================
Enthalpy components at T = 408.84 K:
===============================
E_pot -14.792 eV
E_ZPE 0.000 eV
Cv_trans (0->T) 0.053 eV
Cv_rot (0->T) 0.035 eV
Cv_vib (0->T) 0.000 eV
(C_v -> C_p) 0.035 eV
-------------------------------
H -14.669 eV
===============================
Entropy components at T = 408.84 K and P = 101325.0 Pa:
=================================================
S T*S
S_trans (1 bar) 0.0016270 eV/K 0.665 eV
S_rot 0.0008273 eV/K 0.338 eV
S_elec 0.0000000 eV/K 0.000 eV
S_vib 0.0000000 eV/K 0.000 eV
S (1 bar -> P) -0.0000011 eV/K -0.000 eV
-------------------------------------------------
S 0.0024532 eV/K 1.003 eV
=================================================
Free energy components at T = 408.84 K and P = 101325.0 Pa:
=======================
H -14.669 eV
-T*S -1.003 eV
-----------------------
G -15.672 eV
=======================
Enthalpy components at T = 445.79 K:
===============================
E_pot -22.964 eV
E_ZPE 0.307 eV
Cv_trans (0->T) 0.058 eV
Cv_rot (0->T) 0.038 eV
Cv_vib (0->T) 0.026 eV
(C_v -> C_p) 0.038 eV
-------------------------------
H -22.498 eV
===============================
Entropy components at T = 445.79 K and P = 101325.0 Pa:
=================================================
S T*S
S_trans (1 bar) 0.0017040 eV/K 0.760 eV
S_rot 0.0007925 eV/K 0.353 eV
S_elec 0.0000000 eV/K 0.000 eV
S_vib 0.0000828 eV/K 0.037 eV
S (1 bar -> P) -0.0000011 eV/K -0.001 eV
-------------------------------------------------
S 0.0025782 eV/K 1.149 eV
=================================================
Free energy components at T = 445.79 K and P = 101325.0 Pa:
=======================
H -22.498 eV
-T*S -1.149 eV
-----------------------
G -23.647 eV
=======================
Enthalpy components at T = 445.79 K:
===============================
E_pot -6.743 eV
E_ZPE 0.000 eV
Cv_trans (0->T) 0.058 eV
Cv_rot (0->T) 0.038 eV
Cv_vib (0->T) 0.000 eV
(C_v -> C_p) 0.038 eV
-------------------------------
H -6.609 eV
===============================
Entropy components at T = 445.79 K and P = 101325.0 Pa:
=================================================
S T*S
S_trans (1 bar) 0.0013055 eV/K 0.582 eV
S_rot 0.0005597 eV/K 0.249 eV
S_elec 0.0000000 eV/K 0.000 eV
S_vib 0.0000000 eV/K 0.000 eV
S (1 bar -> P) -0.0000011 eV/K -0.001 eV
-------------------------------------------------
S 0.0018640 eV/K 0.831 eV
=================================================
Free energy components at T = 445.79 K and P = 101325.0 Pa:
=======================
H -6.609 eV
-T*S -0.831 eV
-----------------------
G -7.440 eV
=======================
Enthalpy components at T = 445.79 K:
===============================
E_pot -14.193 eV
E_ZPE 0.561 eV
Cv_trans (0->T) 0.058 eV
Cv_rot (0->T) 0.058 eV
Cv_vib (0->T) 0.001 eV
(C_v -> C_p) 0.038 eV
-------------------------------
H -13.477 eV
===============================
Entropy components at T = 445.79 K and P = 101325.0 Pa:
=================================================
S T*S
S_trans (1 bar) 0.0015886 eV/K 0.708 eV
S_rot 0.0010393 eV/K 0.463 eV
S_elec 0.0000000 eV/K 0.000 eV
S_vib 0.0000032 eV/K 0.001 eV
S (1 bar -> P) -0.0000011 eV/K -0.001 eV
-------------------------------------------------
S 0.0026299 eV/K 1.172 eV
=================================================
Free energy components at T = 445.79 K and P = 101325.0 Pa:
=======================
H -13.477 eV
-T*S -1.172 eV
-----------------------
G -14.649 eV
=======================
Enthalpy components at T = 445.79 K:
===============================
E_pot -14.792 eV
E_ZPE 0.000 eV
Cv_trans (0->T) 0.058 eV
Cv_rot (0->T) 0.038 eV
Cv_vib (0->T) 0.000 eV
(C_v -> C_p) 0.038 eV
-------------------------------
H -14.657 eV
===============================
Entropy components at T = 445.79 K and P = 101325.0 Pa:
=================================================
S T*S
S_trans (1 bar) 0.0016456 eV/K 0.734 eV
S_rot 0.0008348 eV/K 0.372 eV
S_elec 0.0000000 eV/K 0.000 eV
S_vib 0.0000000 eV/K 0.000 eV
S (1 bar -> P) -0.0000011 eV/K -0.001 eV
-------------------------------------------------
S 0.0024793 eV/K 1.105 eV
=================================================
Free energy components at T = 445.79 K and P = 101325.0 Pa:
=======================
H -14.657 eV
-T*S -1.105 eV
-----------------------
G -15.763 eV
=======================
Enthalpy components at T = 482.74 K:
===============================
E_pot -22.964 eV
E_ZPE 0.307 eV
Cv_trans (0->T) 0.062 eV
Cv_rot (0->T) 0.042 eV
Cv_vib (0->T) 0.031 eV
(C_v -> C_p) 0.042 eV
-------------------------------
H -22.481 eV
===============================
Entropy components at T = 482.74 K and P = 101325.0 Pa:
=================================================
S T*S
S_trans (1 bar) 0.0017212 eV/K 0.831 eV
S_rot 0.0007993 eV/K 0.386 eV
S_elec 0.0000000 eV/K 0.000 eV
S_vib 0.0000951 eV/K 0.046 eV
S (1 bar -> P) -0.0000011 eV/K -0.001 eV
-------------------------------------------------
S 0.0026145 eV/K 1.262 eV
=================================================
Free energy components at T = 482.74 K and P = 101325.0 Pa:
=======================
H -22.481 eV
-T*S -1.262 eV
-----------------------
G -23.743 eV
=======================
Enthalpy components at T = 482.74 K:
===============================
E_pot -6.743 eV
E_ZPE 0.000 eV
Cv_trans (0->T) 0.062 eV
Cv_rot (0->T) 0.042 eV
Cv_vib (0->T) 0.000 eV
(C_v -> C_p) 0.042 eV
-------------------------------
H -6.598 eV
===============================
Entropy components at T = 482.74 K and P = 101325.0 Pa:
=================================================
S T*S
S_trans (1 bar) 0.0013226 eV/K 0.638 eV
S_rot 0.0005665 eV/K 0.273 eV
S_elec 0.0000000 eV/K 0.000 eV
S_vib 0.0000000 eV/K 0.000 eV
S (1 bar -> P) -0.0000011 eV/K -0.001 eV
-------------------------------------------------
S 0.0018880 eV/K 0.911 eV
=================================================
Free energy components at T = 482.74 K and P = 101325.0 Pa:
=======================
H -6.598 eV
-T*S -0.911 eV
-----------------------
G -7.509 eV
=======================
Enthalpy components at T = 482.74 K:
===============================
E_pot -14.193 eV
E_ZPE 0.561 eV
Cv_trans (0->T) 0.062 eV
Cv_rot (0->T) 0.062 eV
Cv_vib (0->T) 0.002 eV
(C_v -> C_p) 0.042 eV
-------------------------------
H -13.464 eV
===============================
Entropy components at T = 482.74 K and P = 101325.0 Pa:
=================================================
S T*S
S_trans (1 bar) 0.0016057 eV/K 0.775 eV
S_rot 0.0010496 eV/K 0.507 eV
S_elec 0.0000000 eV/K 0.000 eV
S_vib 0.0000044 eV/K 0.002 eV
S (1 bar -> P) -0.0000011 eV/K -0.001 eV
-------------------------------------------------
S 0.0026586 eV/K 1.283 eV
=================================================
Free energy components at T = 482.74 K and P = 101325.0 Pa:
=======================
H -13.464 eV
-T*S -1.283 eV
-----------------------
G -14.747 eV
=======================
Enthalpy components at T = 482.74 K:
===============================
E_pot -14.792 eV
E_ZPE 0.000 eV
Cv_trans (0->T) 0.062 eV
Cv_rot (0->T) 0.042 eV
Cv_vib (0->T) 0.000 eV
(C_v -> C_p) 0.042 eV
-------------------------------
H -14.646 eV
===============================
Entropy components at T = 482.74 K and P = 101325.0 Pa:
=================================================
S T*S
S_trans (1 bar) 0.0016628 eV/K 0.803 eV
S_rot 0.0008417 eV/K 0.406 eV
S_elec 0.0000000 eV/K 0.000 eV
S_vib 0.0000000 eV/K 0.000 eV
S (1 bar -> P) -0.0000011 eV/K -0.001 eV
-------------------------------------------------
S 0.0025033 eV/K 1.208 eV
=================================================
Free energy components at T = 482.74 K and P = 101325.0 Pa:
=======================
H -14.646 eV
-T*S -1.208 eV
-----------------------
G -15.855 eV
=======================
Enthalpy components at T = 519.68 K:
===============================
E_pot -22.964 eV
E_ZPE 0.307 eV
Cv_trans (0->T) 0.067 eV
Cv_rot (0->T) 0.045 eV
Cv_vib (0->T) 0.038 eV
(C_v -> C_p) 0.045 eV
-------------------------------
H -22.463 eV
===============================
Entropy components at T = 519.68 K and P = 101325.0 Pa:
=================================================
S T*S
S_trans (1 bar) 0.0017371 eV/K 0.903 eV
S_rot 0.0008057 eV/K 0.419 eV
S_elec 0.0000000 eV/K 0.000 eV
S_vib 0.0001073 eV/K 0.056 eV
S (1 bar -> P) -0.0000011 eV/K -0.001 eV
-------------------------------------------------
S 0.0026489 eV/K 1.377 eV
=================================================
Free energy components at T = 519.68 K and P = 101325.0 Pa:
=======================
H -22.463 eV
-T*S -1.377 eV
-----------------------
G -23.840 eV
=======================
Enthalpy components at T = 519.68 K:
===============================
E_pot -6.743 eV
E_ZPE 0.000 eV
Cv_trans (0->T) 0.067 eV
Cv_rot (0->T) 0.045 eV
Cv_vib (0->T) 0.000 eV
(C_v -> C_p) 0.045 eV
-------------------------------
H -6.587 eV
===============================
Entropy components at T = 519.68 K and P = 101325.0 Pa:
=================================================
S T*S
S_trans (1 bar) 0.0013385 eV/K 0.696 eV
S_rot 0.0005729 eV/K 0.298 eV
S_elec 0.0000000 eV/K 0.000 eV
S_vib 0.0000000 eV/K 0.000 eV
S (1 bar -> P) -0.0000011 eV/K -0.001 eV
-------------------------------------------------
S 0.0019103 eV/K 0.993 eV
=================================================
Free energy components at T = 519.68 K and P = 101325.0 Pa:
=======================
H -6.587 eV
-T*S -0.993 eV
-----------------------
G -7.579 eV
=======================
Enthalpy components at T = 519.68 K:
===============================
E_pot -14.193 eV
E_ZPE 0.561 eV
Cv_trans (0->T) 0.067 eV
Cv_rot (0->T) 0.067 eV
Cv_vib (0->T) 0.002 eV
(C_v -> C_p) 0.045 eV
-------------------------------
H -13.450 eV
===============================
Entropy components at T = 519.68 K and P = 101325.0 Pa:
=================================================
S T*S
S_trans (1 bar) 0.0016216 eV/K 0.843 eV
S_rot 0.0010591 eV/K 0.550 eV
S_elec 0.0000000 eV/K 0.000 eV
S_vib 0.0000059 eV/K 0.003 eV
S (1 bar -> P) -0.0000011 eV/K -0.001 eV
-------------------------------------------------
S 0.0026855 eV/K 1.396 eV
=================================================
Free energy components at T = 519.68 K and P = 101325.0 Pa:
=======================
H -13.450 eV
-T*S -1.396 eV
-----------------------
G -14.846 eV
=======================
Enthalpy components at T = 519.68 K:
===============================
E_pot -14.792 eV
E_ZPE 0.000 eV
Cv_trans (0->T) 0.067 eV
Cv_rot (0->T) 0.045 eV
Cv_vib (0->T) 0.000 eV
(C_v -> C_p) 0.045 eV
-------------------------------
H -14.635 eV
===============================
Entropy components at T = 519.68 K and P = 101325.0 Pa:
=================================================
S T*S
S_trans (1 bar) 0.0016787 eV/K 0.872 eV
S_rot 0.0008480 eV/K 0.441 eV
S_elec 0.0000000 eV/K 0.000 eV
S_vib 0.0000000 eV/K 0.000 eV
S (1 bar -> P) -0.0000011 eV/K -0.001 eV
-------------------------------------------------
S 0.0025256 eV/K 1.312 eV
=================================================
Free energy components at T = 519.68 K and P = 101325.0 Pa:
=======================
H -14.635 eV
-T*S -1.312 eV
-----------------------
G -15.948 eV
=======================
Enthalpy components at T = 556.63 K:
===============================
E_pot -22.964 eV
E_ZPE 0.307 eV
Cv_trans (0->T) 0.072 eV
Cv_rot (0->T) 0.048 eV
Cv_vib (0->T) 0.044 eV
(C_v -> C_p) 0.048 eV
-------------------------------
H -22.446 eV
===============================
Entropy components at T = 556.63 K and P = 101325.0 Pa:
=================================================
S T*S
S_trans (1 bar) 0.0017519 eV/K 0.975 eV
S_rot 0.0008116 eV/K 0.452 eV
S_elec 0.0000000 eV/K 0.000 eV
S_vib 0.0001194 eV/K 0.066 eV
S (1 bar -> P) -0.0000011 eV/K -0.001 eV
-------------------------------------------------
S 0.0026817 eV/K 1.493 eV
=================================================
Free energy components at T = 556.63 K and P = 101325.0 Pa:
=======================
H -22.446 eV
-T*S -1.493 eV
-----------------------
G -23.939 eV
=======================
Enthalpy components at T = 556.63 K:
===============================
E_pot -6.743 eV
E_ZPE 0.000 eV
Cv_trans (0->T) 0.072 eV
Cv_rot (0->T) 0.048 eV
Cv_vib (0->T) 0.000 eV
(C_v -> C_p) 0.048 eV
-------------------------------
H -6.576 eV
===============================
Entropy components at T = 556.63 K and P = 101325.0 Pa:
=================================================
S T*S
S_trans (1 bar) 0.0013533 eV/K 0.753 eV
S_rot 0.0005788 eV/K 0.322 eV
S_elec 0.0000000 eV/K 0.000 eV
S_vib 0.0000000 eV/K 0.000 eV
S (1 bar -> P) -0.0000011 eV/K -0.001 eV
-------------------------------------------------
S 0.0019310 eV/K 1.075 eV
=================================================
Free energy components at T = 556.63 K and P = 101325.0 Pa:
=======================
H -6.576 eV
-T*S -1.075 eV
-----------------------
G -7.650 eV
=======================
Enthalpy components at T = 556.63 K:
===============================
E_pot -14.193 eV
E_ZPE 0.561 eV
Cv_trans (0->T) 0.072 eV
Cv_rot (0->T) 0.072 eV
Cv_vib (0->T) 0.003 eV
(C_v -> C_p) 0.048 eV
-------------------------------
H -13.437 eV
===============================
Entropy components at T = 556.63 K and P = 101325.0 Pa:
=================================================
S T*S
S_trans (1 bar) 0.0016364 eV/K 0.911 eV
S_rot 0.0010680 eV/K 0.594 eV
S_elec 0.0000000 eV/K 0.000 eV
S_vib 0.0000075 eV/K 0.004 eV
S (1 bar -> P) -0.0000011 eV/K -0.001 eV
-------------------------------------------------
S 0.0027108 eV/K 1.509 eV
=================================================
Free energy components at T = 556.63 K and P = 101325.0 Pa:
=======================
H -13.437 eV
-T*S -1.509 eV
-----------------------
G -14.946 eV
=======================
Enthalpy components at T = 556.63 K:
===============================
E_pot -14.792 eV
E_ZPE 0.000 eV
Cv_trans (0->T) 0.072 eV
Cv_rot (0->T) 0.048 eV
Cv_vib (0->T) 0.000 eV
(C_v -> C_p) 0.048 eV
-------------------------------
H -14.624 eV
===============================
Entropy components at T = 556.63 K and P = 101325.0 Pa:
=================================================
S T*S
S_trans (1 bar) 0.0016935 eV/K 0.943 eV
S_rot 0.0008539 eV/K 0.475 eV
S_elec 0.0000000 eV/K 0.000 eV
S_vib 0.0000000 eV/K 0.000 eV
S (1 bar -> P) -0.0000011 eV/K -0.001 eV
-------------------------------------------------
S 0.0025463 eV/K 1.417 eV
=================================================
Free energy components at T = 556.63 K and P = 101325.0 Pa:
=======================
H -14.624 eV
-T*S -1.417 eV
-----------------------
G -16.041 eV
=======================
Enthalpy components at T = 593.58 K:
===============================
E_pot -22.964 eV
E_ZPE 0.307 eV
Cv_trans (0->T) 0.077 eV
Cv_rot (0->T) 0.051 eV
Cv_vib (0->T) 0.051 eV
(C_v -> C_p) 0.051 eV
-------------------------------
H -22.428 eV
===============================
Entropy components at T = 593.58 K and P = 101325.0 Pa:
=================================================
S T*S
S_trans (1 bar) 0.0017657 eV/K 1.048 eV
S_rot 0.0008172 eV/K 0.485 eV
S_elec 0.0000000 eV/K 0.000 eV
S_vib 0.0001313 eV/K 0.078 eV
S (1 bar -> P) -0.0000011 eV/K -0.001 eV
-------------------------------------------------
S 0.0027130 eV/K 1.610 eV
=================================================
Free energy components at T = 593.58 K and P = 101325.0 Pa:
=======================
H -22.428 eV
-T*S -1.610 eV
-----------------------
G -24.038 eV
=======================
Enthalpy components at T = 593.58 K:
===============================
E_pot -6.743 eV
E_ZPE 0.000 eV
Cv_trans (0->T) 0.077 eV
Cv_rot (0->T) 0.051 eV
Cv_vib (0->T) 0.000 eV
(C_v -> C_p) 0.051 eV
-------------------------------
H -6.564 eV
===============================
Entropy components at T = 593.58 K and P = 101325.0 Pa:
=================================================
S T*S
S_trans (1 bar) 0.0013672 eV/K 0.812 eV
S_rot 0.0005843 eV/K 0.347 eV
S_elec 0.0000000 eV/K 0.000 eV
S_vib 0.0000000 eV/K 0.000 eV
S (1 bar -> P) -0.0000011 eV/K -0.001 eV
-------------------------------------------------
S 0.0019504 eV/K 1.158 eV
=================================================
Free energy components at T = 593.58 K and P = 101325.0 Pa:
=======================
H -6.564 eV
-T*S -1.158 eV
-----------------------
G -7.722 eV
=======================
Enthalpy components at T = 593.58 K:
===============================
E_pot -14.193 eV
E_ZPE 0.561 eV
Cv_trans (0->T) 0.077 eV
Cv_rot (0->T) 0.077 eV
Cv_vib (0->T) 0.004 eV
(C_v -> C_p) 0.051 eV
-------------------------------
H -13.423 eV
===============================
Entropy components at T = 593.58 K and P = 101325.0 Pa:
=================================================
S T*S
S_trans (1 bar) 0.0016503 eV/K 0.980 eV
S_rot 0.0010763 eV/K 0.639 eV
S_elec 0.0000000 eV/K 0.000 eV
S_vib 0.0000093 eV/K 0.006 eV
S (1 bar -> P) -0.0000011 eV/K -0.001 eV
-------------------------------------------------
S 0.0027348 eV/K 1.623 eV
=================================================
Free energy components at T = 593.58 K and P = 101325.0 Pa:
=======================
H -13.423 eV
-T*S -1.623 eV
-----------------------
G -15.046 eV
=======================
Enthalpy components at T = 593.58 K:
===============================
E_pot -14.792 eV
E_ZPE 0.000 eV
Cv_trans (0->T) 0.077 eV
Cv_rot (0->T) 0.051 eV
Cv_vib (0->T) 0.000 eV
(C_v -> C_p) 0.051 eV
-------------------------------
H -14.613 eV
===============================
Entropy components at T = 593.58 K and P = 101325.0 Pa:
=================================================
S T*S
S_trans (1 bar) 0.0017073 eV/K 1.013 eV
S_rot 0.0008595 eV/K 0.510 eV
S_elec 0.0000000 eV/K 0.000 eV
S_vib 0.0000000 eV/K 0.000 eV
S (1 bar -> P) -0.0000011 eV/K -0.001 eV
-------------------------------------------------
S 0.0025656 eV/K 1.523 eV
=================================================
Free energy components at T = 593.58 K and P = 101325.0 Pa:
=======================
H -14.613 eV
-T*S -1.523 eV
-----------------------
G -16.136 eV
=======================
Enthalpy components at T = 630.53 K:
===============================
E_pot -22.964 eV
E_ZPE 0.307 eV
Cv_trans (0->T) 0.082 eV
Cv_rot (0->T) 0.054 eV
Cv_vib (0->T) 0.058 eV
(C_v -> C_p) 0.054 eV
-------------------------------
H -22.409 eV
===============================
Entropy components at T = 630.53 K and P = 101325.0 Pa:
=================================================
S T*S
S_trans (1 bar) 0.0017787 eV/K 1.122 eV
S_rot 0.0008224 eV/K 0.519 eV
S_elec 0.0000000 eV/K 0.000 eV
S_vib 0.0001431 eV/K 0.090 eV
S (1 bar -> P) -0.0000011 eV/K -0.001 eV
-------------------------------------------------
S 0.0027430 eV/K 1.730 eV
=================================================
Free energy components at T = 630.53 K and P = 101325.0 Pa:
=======================
H -22.409 eV
-T*S -1.730 eV
-----------------------
G -24.139 eV
=======================
Enthalpy components at T = 630.53 K:
===============================
E_pot -6.743 eV
E_ZPE 0.000 eV
Cv_trans (0->T) 0.082 eV
Cv_rot (0->T) 0.054 eV
Cv_vib (0->T) 0.000 eV
(C_v -> C_p) 0.054 eV
-------------------------------
H -6.553 eV
===============================
Entropy components at T = 630.53 K and P = 101325.0 Pa:
=================================================
S T*S
S_trans (1 bar) 0.0013802 eV/K 0.870 eV
S_rot 0.0005895 eV/K 0.372 eV
S_elec 0.0000000 eV/K 0.000 eV
S_vib 0.0000000 eV/K 0.000 eV
S (1 bar -> P) -0.0000011 eV/K -0.001 eV
-------------------------------------------------
S 0.0019686 eV/K 1.241 eV
=================================================
Free energy components at T = 630.53 K and P = 101325.0 Pa:
=======================
H -6.553 eV
-T*S -1.241 eV
-----------------------
G -7.794 eV
=======================
Enthalpy components at T = 630.53 K:
===============================
E_pot -14.193 eV
E_ZPE 0.561 eV
Cv_trans (0->T) 0.082 eV
Cv_rot (0->T) 0.082 eV
Cv_vib (0->T) 0.006 eV
(C_v -> C_p) 0.054 eV
-------------------------------
H -13.409 eV
===============================
Entropy components at T = 630.53 K and P = 101325.0 Pa:
=================================================
S T*S
S_trans (1 bar) 0.0016633 eV/K 1.049 eV
S_rot 0.0010841 eV/K 0.684 eV
S_elec 0.0000000 eV/K 0.000 eV
S_vib 0.0000112 eV/K 0.007 eV
S (1 bar -> P) -0.0000011 eV/K -0.001 eV
-------------------------------------------------
S 0.0027575 eV/K 1.739 eV
=================================================
Free energy components at T = 630.53 K and P = 101325.0 Pa:
=======================
H -13.409 eV
-T*S -1.739 eV
-----------------------
G -15.148 eV
=======================
Enthalpy components at T = 630.53 K:
===============================
E_pot -14.792 eV
E_ZPE 0.000 eV
Cv_trans (0->T) 0.082 eV
Cv_rot (0->T) 0.054 eV
Cv_vib (0->T) 0.000 eV
(C_v -> C_p) 0.054 eV
-------------------------------
H -14.602 eV
===============================
Entropy components at T = 630.53 K and P = 101325.0 Pa:
=================================================
S T*S
S_trans (1 bar) 0.0017203 eV/K 1.085 eV
S_rot 0.0008647 eV/K 0.545 eV
S_elec 0.0000000 eV/K 0.000 eV
S_vib 0.0000000 eV/K 0.000 eV
S (1 bar -> P) -0.0000011 eV/K -0.001 eV
-------------------------------------------------
S 0.0025839 eV/K 1.629 eV
=================================================
Free energy components at T = 630.53 K and P = 101325.0 Pa:
=======================
H -14.602 eV
-T*S -1.629 eV
-----------------------
G -16.231 eV
=======================
Enthalpy components at T = 667.47 K:
===============================
E_pot -22.964 eV
E_ZPE 0.307 eV
Cv_trans (0->T) 0.086 eV
Cv_rot (0->T) 0.058 eV
Cv_vib (0->T) 0.066 eV
(C_v -> C_p) 0.058 eV
-------------------------------
H -22.391 eV
===============================
Entropy components at T = 667.47 K and P = 101325.0 Pa:
=================================================
S T*S
S_trans (1 bar) 0.0017910 eV/K 1.195 eV
S_rot 0.0008273 eV/K 0.552 eV
S_elec 0.0000000 eV/K 0.000 eV
S_vib 0.0001547 eV/K 0.103 eV
S (1 bar -> P) -0.0000011 eV/K -0.001 eV
-------------------------------------------------
S 0.0027718 eV/K 1.850 eV
=================================================
Free energy components at T = 667.47 K and P = 101325.0 Pa:
=======================
H -22.391 eV
-T*S -1.850 eV
-----------------------
G -24.241 eV
=======================
Enthalpy components at T = 667.47 K:
===============================
E_pot -6.743 eV
E_ZPE 0.000 eV
Cv_trans (0->T) 0.086 eV
Cv_rot (0->T) 0.058 eV
Cv_vib (0->T) 0.000 eV
(C_v -> C_p) 0.058 eV
-------------------------------
H -6.542 eV
===============================
Entropy components at T = 667.47 K and P = 101325.0 Pa:
=================================================
S T*S
S_trans (1 bar) 0.0013924 eV/K 0.929 eV
S_rot 0.0005944 eV/K 0.397 eV
S_elec 0.0000000 eV/K 0.000 eV
S_vib 0.0000000 eV/K 0.000 eV
S (1 bar -> P) -0.0000011 eV/K -0.001 eV
-------------------------------------------------
S 0.0019858 eV/K 1.325 eV
=================================================
Free energy components at T = 667.47 K and P = 101325.0 Pa:
=======================
H -6.542 eV
-T*S -1.325 eV
-----------------------
G -7.868 eV
=======================
Enthalpy components at T = 667.47 K:
===============================
E_pot -14.193 eV
E_ZPE 0.561 eV
Cv_trans (0->T) 0.086 eV
Cv_rot (0->T) 0.086 eV
Cv_vib (0->T) 0.007 eV
(C_v -> C_p) 0.058 eV
-------------------------------
H -13.395 eV
===============================
Entropy components at T = 667.47 K and P = 101325.0 Pa:
=================================================
S T*S
S_trans (1 bar) 0.0016755 eV/K 1.118 eV
S_rot 0.0010915 eV/K 0.729 eV
S_elec 0.0000000 eV/K 0.000 eV
S_vib 0.0000133 eV/K 0.009 eV
S (1 bar -> P) -0.0000011 eV/K -0.001 eV
-------------------------------------------------
S 0.0027792 eV/K 1.855 eV
=================================================
Free energy components at T = 667.47 K and P = 101325.0 Pa:
=======================
H -13.395 eV
-T*S -1.855 eV
-----------------------
G -15.250 eV
=======================
Enthalpy components at T = 667.47 K:
===============================
E_pot -14.792 eV
E_ZPE 0.000 eV
Cv_trans (0->T) 0.086 eV
Cv_rot (0->T) 0.058 eV
Cv_vib (0->T) 0.000 eV
(C_v -> C_p) 0.058 eV
-------------------------------
H -14.591 eV
===============================
Entropy components at T = 667.47 K and P = 101325.0 Pa:
=================================================
S T*S
S_trans (1 bar) 0.0017326 eV/K 1.156 eV
S_rot 0.0008696 eV/K 0.580 eV
S_elec 0.0000000 eV/K 0.000 eV
S_vib 0.0000000 eV/K 0.000 eV
S (1 bar -> P) -0.0000011 eV/K -0.001 eV
-------------------------------------------------
S 0.0026010 eV/K 1.736 eV
=================================================
Free energy components at T = 667.47 K and P = 101325.0 Pa:
=======================
H -14.591 eV
-T*S -1.736 eV
-----------------------
G -16.327 eV
=======================
Enthalpy components at T = 704.42 K:
===============================
E_pot -22.964 eV
E_ZPE 0.307 eV
Cv_trans (0->T) 0.091 eV
Cv_rot (0->T) 0.061 eV
Cv_vib (0->T) 0.073 eV
(C_v -> C_p) 0.061 eV
-------------------------------
H -22.372 eV
===============================
Entropy components at T = 704.42 K and P = 101325.0 Pa:
=================================================
S T*S
S_trans (1 bar) 0.0018026 eV/K 1.270 eV
S_rot 0.0008319 eV/K 0.586 eV
S_elec 0.0000000 eV/K 0.000 eV
S_vib 0.0001661 eV/K 0.117 eV
S (1 bar -> P) -0.0000011 eV/K -0.001 eV
-------------------------------------------------
S 0.0027994 eV/K 1.972 eV
=================================================
Free energy components at T = 704.42 K and P = 101325.0 Pa:
=======================
H -22.372 eV
-T*S -1.972 eV
-----------------------
G -24.344 eV
=======================
Enthalpy components at T = 704.42 K:
===============================
E_pot -6.743 eV
E_ZPE 0.000 eV
Cv_trans (0->T) 0.091 eV
Cv_rot (0->T) 0.061 eV
Cv_vib (0->T) 0.000 eV
(C_v -> C_p) 0.061 eV
-------------------------------
H -6.531 eV
===============================
Entropy components at T = 704.42 K and P = 101325.0 Pa:
=================================================
S T*S
S_trans (1 bar) 0.0014041 eV/K 0.989 eV
S_rot 0.0005991 eV/K 0.422 eV
S_elec 0.0000000 eV/K 0.000 eV
S_vib 0.0000000 eV/K 0.000 eV
S (1 bar -> P) -0.0000011 eV/K -0.001 eV
-------------------------------------------------
S 0.0020020 eV/K 1.410 eV
=================================================
Free energy components at T = 704.42 K and P = 101325.0 Pa:
=======================
H -6.531 eV
-T*S -1.410 eV
-----------------------
G -7.941 eV
=======================
Enthalpy components at T = 704.42 K:
===============================
E_pot -14.193 eV
E_ZPE 0.561 eV
Cv_trans (0->T) 0.091 eV
Cv_rot (0->T) 0.091 eV
Cv_vib (0->T) 0.008 eV
(C_v -> C_p) 0.061 eV
-------------------------------
H -13.381 eV
===============================
Entropy components at T = 704.42 K and P = 101325.0 Pa:
=================================================
S T*S
S_trans (1 bar) 0.0016871 eV/K 1.188 eV
S_rot 0.0010985 eV/K 0.774 eV
S_elec 0.0000000 eV/K 0.000 eV
S_vib 0.0000155 eV/K 0.011 eV
S (1 bar -> P) -0.0000011 eV/K -0.001 eV
-------------------------------------------------
S 0.0028000 eV/K 1.972 eV
=================================================
Free energy components at T = 704.42 K and P = 101325.0 Pa:
=======================
H -13.381 eV
-T*S -1.972 eV
-----------------------
G -15.353 eV
=======================
Enthalpy components at T = 704.42 K:
===============================
E_pot -14.792 eV
E_ZPE 0.000 eV
Cv_trans (0->T) 0.091 eV
Cv_rot (0->T) 0.061 eV
Cv_vib (0->T) 0.000 eV
(C_v -> C_p) 0.061 eV
-------------------------------
H -14.579 eV
===============================
Entropy components at T = 704.42 K and P = 101325.0 Pa:
=================================================
S T*S
S_trans (1 bar) 0.0017442 eV/K 1.229 eV
S_rot 0.0008742 eV/K 0.616 eV
S_elec 0.0000000 eV/K 0.000 eV
S_vib 0.0000000 eV/K 0.000 eV
S (1 bar -> P) -0.0000011 eV/K -0.001 eV
-------------------------------------------------
S 0.0026173 eV/K 1.844 eV
=================================================
Free energy components at T = 704.42 K and P = 101325.0 Pa:
=======================
H -14.579 eV
-T*S -1.844 eV
-----------------------
G -16.423 eV
=======================
Enthalpy components at T = 741.37 K:
===============================
E_pot -22.964 eV
E_ZPE 0.307 eV
Cv_trans (0->T) 0.096 eV
Cv_rot (0->T) 0.064 eV
Cv_vib (0->T) 0.082 eV
(C_v -> C_p) 0.064 eV
-------------------------------
H -22.353 eV
===============================
Entropy components at T = 741.37 K and P = 101325.0 Pa:
=================================================
S T*S
S_trans (1 bar) 0.0018136 eV/K 1.345 eV
S_rot 0.0008363 eV/K 0.620 eV
S_elec 0.0000000 eV/K 0.000 eV
S_vib 0.0001772 eV/K 0.131 eV
S (1 bar -> P) -0.0000011 eV/K -0.001 eV
-------------------------------------------------
S 0.0028260 eV/K 2.095 eV
=================================================
Free energy components at T = 741.37 K and P = 101325.0 Pa:
=======================
H -22.353 eV
-T*S -2.095 eV
-----------------------
G -24.448 eV
=======================
Enthalpy components at T = 741.37 K:
===============================
E_pot -6.743 eV
E_ZPE 0.000 eV
Cv_trans (0->T) 0.096 eV
Cv_rot (0->T) 0.064 eV
Cv_vib (0->T) 0.000 eV
(C_v -> C_p) 0.064 eV
-------------------------------
H -6.520 eV
===============================
Entropy components at T = 741.37 K and P = 101325.0 Pa:
=================================================
S T*S
S_trans (1 bar) 0.0014151 eV/K 1.049 eV
S_rot 0.0006035 eV/K 0.447 eV
S_elec 0.0000000 eV/K 0.000 eV
S_vib 0.0000000 eV/K 0.000 eV
S (1 bar -> P) -0.0000011 eV/K -0.001 eV
-------------------------------------------------
S 0.0020174 eV/K 1.496 eV
=================================================
Free energy components at T = 741.37 K and P = 101325.0 Pa:
=======================
H -6.520 eV
-T*S -1.496 eV
-----------------------
G -8.015 eV
=======================
Enthalpy components at T = 741.37 K:
===============================
E_pot -14.193 eV
E_ZPE 0.561 eV
Cv_trans (0->T) 0.096 eV
Cv_rot (0->T) 0.096 eV
Cv_vib (0->T) 0.010 eV
(C_v -> C_p) 0.064 eV
-------------------------------
H -13.366 eV
===============================
Entropy components at T = 741.37 K and P = 101325.0 Pa:
=================================================
S T*S
S_trans (1 bar) 0.0016982 eV/K 1.259 eV
S_rot 0.0011051 eV/K 0.819 eV
S_elec 0.0000000 eV/K 0.000 eV
S_vib 0.0000179 eV/K 0.013 eV
S (1 bar -> P) -0.0000011 eV/K -0.001 eV
-------------------------------------------------
S 0.0028200 eV/K 2.091 eV
=================================================
Free energy components at T = 741.37 K and P = 101325.0 Pa:
=======================
H -13.366 eV
-T*S -2.091 eV
-----------------------
G -15.457 eV
=======================
Enthalpy components at T = 741.37 K:
===============================
E_pot -14.792 eV
E_ZPE 0.000 eV
Cv_trans (0->T) 0.096 eV
Cv_rot (0->T) 0.064 eV
Cv_vib (0->T) 0.000 eV
(C_v -> C_p) 0.064 eV
-------------------------------
H -14.568 eV
===============================
Entropy components at T = 741.37 K and P = 101325.0 Pa:
=================================================
S T*S
S_trans (1 bar) 0.0017552 eV/K 1.301 eV
S_rot 0.0008786 eV/K 0.651 eV
S_elec 0.0000000 eV/K 0.000 eV
S_vib 0.0000000 eV/K 0.000 eV
S (1 bar -> P) -0.0000011 eV/K -0.001 eV
-------------------------------------------------
S 0.0026327 eV/K 1.952 eV
=================================================
Free energy components at T = 741.37 K and P = 101325.0 Pa:
=======================
H -14.568 eV
-T*S -1.952 eV
-----------------------
G -16.520 eV
=======================
Enthalpy components at T = 778.32 K:
===============================
E_pot -22.964 eV
E_ZPE 0.307 eV
Cv_trans (0->T) 0.101 eV
Cv_rot (0->T) 0.067 eV
Cv_vib (0->T) 0.090 eV
(C_v -> C_p) 0.067 eV
-------------------------------
H -22.333 eV
===============================
Entropy components at T = 778.32 K and P = 101325.0 Pa:
=================================================
S T*S
S_trans (1 bar) 0.0018241 eV/K 1.420 eV
S_rot 0.0008405 eV/K 0.654 eV
S_elec 0.0000000 eV/K 0.000 eV
S_vib 0.0001882 eV/K 0.146 eV
S (1 bar -> P) -0.0000011 eV/K -0.001 eV
-------------------------------------------------
S 0.0028517 eV/K 2.220 eV
=================================================
Free energy components at T = 778.32 K and P = 101325.0 Pa:
=======================
H -22.333 eV
-T*S -2.220 eV
-----------------------
G -24.553 eV
=======================
Enthalpy components at T = 778.32 K:
===============================
E_pot -6.743 eV
E_ZPE 0.000 eV
Cv_trans (0->T) 0.101 eV
Cv_rot (0->T) 0.067 eV
Cv_vib (0->T) 0.000 eV
(C_v -> C_p) 0.067 eV
-------------------------------
H -6.509 eV
===============================
Entropy components at T = 778.32 K and P = 101325.0 Pa:
=================================================
S T*S
S_trans (1 bar) 0.0014255 eV/K 1.110 eV
S_rot 0.0006077 eV/K 0.473 eV
S_elec 0.0000000 eV/K 0.000 eV
S_vib 0.0000000 eV/K 0.000 eV
S (1 bar -> P) -0.0000011 eV/K -0.001 eV
-------------------------------------------------
S 0.0020321 eV/K 1.582 eV
=================================================
Free energy components at T = 778.32 K and P = 101325.0 Pa:
=======================
H -6.509 eV
-T*S -1.582 eV
-----------------------
G -8.090 eV
=======================
Enthalpy components at T = 778.32 K:
===============================
E_pot -14.193 eV
E_ZPE 0.561 eV
Cv_trans (0->T) 0.101 eV
Cv_rot (0->T) 0.101 eV
Cv_vib (0->T) 0.012 eV
(C_v -> C_p) 0.067 eV
-------------------------------
H -13.352 eV
===============================
Entropy components at T = 778.32 K and P = 101325.0 Pa:
=================================================
S T*S
S_trans (1 bar) 0.0017086 eV/K 1.330 eV
S_rot 0.0011114 eV/K 0.865 eV
S_elec 0.0000000 eV/K 0.000 eV
S_vib 0.0000203 eV/K 0.016 eV
S (1 bar -> P) -0.0000011 eV/K -0.001 eV
-------------------------------------------------
S 0.0028392 eV/K 2.210 eV
=================================================
Free energy components at T = 778.32 K and P = 101325.0 Pa:
=======================
H -13.352 eV
-T*S -2.210 eV
-----------------------
G -15.561 eV
=======================
Enthalpy components at T = 778.32 K:
===============================
E_pot -14.792 eV
E_ZPE 0.000 eV
Cv_trans (0->T) 0.101 eV
Cv_rot (0->T) 0.067 eV
Cv_vib (0->T) 0.000 eV
(C_v -> C_p) 0.067 eV
-------------------------------
H -14.557 eV
===============================
Entropy components at T = 778.32 K and P = 101325.0 Pa:
=================================================
S T*S
S_trans (1 bar) 0.0017657 eV/K 1.374 eV
S_rot 0.0008828 eV/K 0.687 eV
S_elec 0.0000000 eV/K 0.000 eV
S_vib 0.0000000 eV/K 0.000 eV
S (1 bar -> P) -0.0000011 eV/K -0.001 eV
-------------------------------------------------
S 0.0026474 eV/K 2.060 eV
=================================================
Free energy components at T = 778.32 K and P = 101325.0 Pa:
=======================
H -14.557 eV
-T*S -2.060 eV
-----------------------
G -16.618 eV
=======================
Enthalpy components at T = 815.26 K:
===============================
E_pot -22.964 eV
E_ZPE 0.307 eV
Cv_trans (0->T) 0.105 eV
Cv_rot (0->T) 0.070 eV
Cv_vib (0->T) 0.098 eV
(C_v -> C_p) 0.070 eV
-------------------------------
H -22.313 eV
===============================
Entropy components at T = 815.26 K and P = 101325.0 Pa:
=================================================
S T*S
S_trans (1 bar) 0.0018341 eV/K 1.495 eV
S_rot 0.0008445 eV/K 0.688 eV
S_elec 0.0000000 eV/K 0.000 eV
S_vib 0.0001990 eV/K 0.162 eV
S (1 bar -> P) -0.0000011 eV/K -0.001 eV
-------------------------------------------------
S 0.0028764 eV/K 2.345 eV
=================================================
Free energy components at T = 815.26 K and P = 101325.0 Pa:
=======================
H -22.313 eV
-T*S -2.345 eV
-----------------------
G -24.658 eV
=======================
Enthalpy components at T = 815.26 K:
===============================
E_pot -6.743 eV
E_ZPE 0.000 eV
Cv_trans (0->T) 0.105 eV
Cv_rot (0->T) 0.070 eV
Cv_vib (0->T) 0.000 eV
(C_v -> C_p) 0.070 eV
-------------------------------
H -6.498 eV
===============================
Entropy components at T = 815.26 K and P = 101325.0 Pa:
=================================================
S T*S
S_trans (1 bar) 0.0014355 eV/K 1.170 eV
S_rot 0.0006117 eV/K 0.499 eV
S_elec 0.0000000 eV/K 0.000 eV
S_vib 0.0000000 eV/K 0.000 eV
S (1 bar -> P) -0.0000011 eV/K -0.001 eV
-------------------------------------------------
S 0.0020461 eV/K 1.668 eV
=================================================
Free energy components at T = 815.26 K and P = 101325.0 Pa:
=======================
H -6.498 eV
-T*S -1.668 eV
-----------------------
G -8.166 eV
=======================
Enthalpy components at T = 815.26 K:
===============================
E_pot -14.193 eV
E_ZPE 0.561 eV
Cv_trans (0->T) 0.105 eV
Cv_rot (0->T) 0.105 eV
Cv_vib (0->T) 0.014 eV
(C_v -> C_p) 0.070 eV
-------------------------------
H -13.337 eV
===============================
Entropy components at T = 815.26 K and P = 101325.0 Pa:
=================================================
S T*S
S_trans (1 bar) 0.0017186 eV/K 1.401 eV
S_rot 0.0011174 eV/K 0.911 eV
S_elec 0.0000000 eV/K 0.000 eV
S_vib 0.0000228 eV/K 0.019 eV
S (1 bar -> P) -0.0000011 eV/K -0.001 eV
-------------------------------------------------
S 0.0028577 eV/K 2.330 eV
=================================================
Free energy components at T = 815.26 K and P = 101325.0 Pa:
=======================
H -13.337 eV
-T*S -2.330 eV
-----------------------
G -15.667 eV
=======================
Enthalpy components at T = 815.26 K:
===============================
E_pot -14.792 eV
E_ZPE 0.000 eV
Cv_trans (0->T) 0.105 eV
Cv_rot (0->T) 0.070 eV
Cv_vib (0->T) 0.000 eV
(C_v -> C_p) 0.070 eV
-------------------------------
H -14.546 eV
===============================
Entropy components at T = 815.26 K and P = 101325.0 Pa:
=================================================
S T*S
S_trans (1 bar) 0.0017757 eV/K 1.448 eV
S_rot 0.0008868 eV/K 0.723 eV
S_elec 0.0000000 eV/K 0.000 eV
S_vib 0.0000000 eV/K 0.000 eV
S (1 bar -> P) -0.0000011 eV/K -0.001 eV
-------------------------------------------------
S 0.0026614 eV/K 2.170 eV
=================================================
Free energy components at T = 815.26 K and P = 101325.0 Pa:
=======================
H -14.546 eV
-T*S -2.170 eV
-----------------------
G -16.716 eV
=======================
Enthalpy components at T = 852.21 K:
===============================
E_pot -22.964 eV
E_ZPE 0.307 eV
Cv_trans (0->T) 0.110 eV
Cv_rot (0->T) 0.073 eV
Cv_vib (0->T) 0.107 eV
(C_v -> C_p) 0.073 eV
-------------------------------
H -22.293 eV
===============================
Entropy components at T = 852.21 K and P = 101325.0 Pa:
=================================================
S T*S
S_trans (1 bar) 0.0018436 eV/K 1.571 eV
S_rot 0.0008483 eV/K 0.723 eV
S_elec 0.0000000 eV/K 0.000 eV
S_vib 0.0002096 eV/K 0.179 eV
S (1 bar -> P) -0.0000011 eV/K -0.001 eV
-------------------------------------------------
S 0.0029004 eV/K 2.472 eV
=================================================
Free energy components at T = 852.21 K and P = 101325.0 Pa:
=======================
H -22.293 eV
-T*S -2.472 eV
-----------------------
G -24.765 eV
=======================
Enthalpy components at T = 852.21 K:
===============================
E_pot -6.743 eV
E_ZPE 0.000 eV
Cv_trans (0->T) 0.110 eV
Cv_rot (0->T) 0.073 eV
Cv_vib (0->T) 0.000 eV
(C_v -> C_p) 0.073 eV
-------------------------------
H -6.486 eV
===============================
Entropy components at T = 852.21 K and P = 101325.0 Pa:
=================================================
S T*S
S_trans (1 bar) 0.0014451 eV/K 1.232 eV
S_rot 0.0006155 eV/K 0.525 eV
S_elec 0.0000000 eV/K 0.000 eV
S_vib 0.0000000 eV/K 0.000 eV
S (1 bar -> P) -0.0000011 eV/K -0.001 eV
-------------------------------------------------
S 0.0020595 eV/K 1.755 eV
=================================================
Free energy components at T = 852.21 K and P = 101325.0 Pa:
=======================
H -6.486 eV
-T*S -1.755 eV
-----------------------
G -8.241 eV
=======================
Enthalpy components at T = 852.21 K:
===============================
E_pot -14.193 eV
E_ZPE 0.561 eV
Cv_trans (0->T) 0.110 eV
Cv_rot (0->T) 0.110 eV
Cv_vib (0->T) 0.016 eV
(C_v -> C_p) 0.073 eV
-------------------------------
H -13.322 eV
===============================
Entropy components at T = 852.21 K and P = 101325.0 Pa:
=================================================
S T*S
S_trans (1 bar) 0.0017282 eV/K 1.473 eV
S_rot 0.0011231 eV/K 0.957 eV
S_elec 0.0000000 eV/K 0.000 eV
S_vib 0.0000255 eV/K 0.022 eV
S (1 bar -> P) -0.0000011 eV/K -0.001 eV
-------------------------------------------------
S 0.0028756 eV/K 2.451 eV
=================================================
Free energy components at T = 852.21 K and P = 101325.0 Pa:
=======================
H -13.322 eV
-T*S -2.451 eV
-----------------------
G -15.772 eV
=======================
Enthalpy components at T = 852.21 K:
===============================
E_pot -14.792 eV
E_ZPE 0.000 eV
Cv_trans (0->T) 0.110 eV
Cv_rot (0->T) 0.073 eV
Cv_vib (0->T) 0.000 eV
(C_v -> C_p) 0.073 eV
-------------------------------
H -14.535 eV
===============================
Entropy components at T = 852.21 K and P = 101325.0 Pa:
=================================================
S T*S
S_trans (1 bar) 0.0017852 eV/K 1.521 eV
S_rot 0.0008906 eV/K 0.759 eV
S_elec 0.0000000 eV/K 0.000 eV
S_vib 0.0000000 eV/K 0.000 eV
S (1 bar -> P) -0.0000011 eV/K -0.001 eV
-------------------------------------------------
S 0.0026747 eV/K 2.279 eV
=================================================
Free energy components at T = 852.21 K and P = 101325.0 Pa:
=======================
H -14.535 eV
-T*S -2.279 eV
-----------------------
G -16.814 eV
=======================
Enthalpy components at T = 889.16 K:
===============================
E_pot -22.964 eV
E_ZPE 0.307 eV
Cv_trans (0->T) 0.115 eV
Cv_rot (0->T) 0.077 eV
Cv_vib (0->T) 0.116 eV
(C_v -> C_p) 0.077 eV
-------------------------------
H -22.273 eV
===============================
Entropy components at T = 889.16 K and P = 101325.0 Pa:
=================================================
S T*S
S_trans (1 bar) 0.0018528 eV/K 1.647 eV
S_rot 0.0008520 eV/K 0.758 eV
S_elec 0.0000000 eV/K 0.000 eV
S_vib 0.0002199 eV/K 0.196 eV
S (1 bar -> P) -0.0000011 eV/K -0.001 eV
-------------------------------------------------
S 0.0029235 eV/K 2.599 eV
=================================================
Free energy components at T = 889.16 K and P = 101325.0 Pa:
=======================
H -22.273 eV
-T*S -2.599 eV
-----------------------
G -24.873 eV
=======================
Enthalpy components at T = 889.16 K:
===============================
E_pot -6.743 eV
E_ZPE 0.000 eV
Cv_trans (0->T) 0.115 eV
Cv_rot (0->T) 0.077 eV
Cv_vib (0->T) 0.000 eV
(C_v -> C_p) 0.077 eV
-------------------------------
H -6.475 eV
===============================
Entropy components at T = 889.16 K and P = 101325.0 Pa:
=================================================
S T*S
S_trans (1 bar) 0.0014542 eV/K 1.293 eV
S_rot 0.0006192 eV/K 0.551 eV
S_elec 0.0000000 eV/K 0.000 eV
S_vib 0.0000000 eV/K 0.000 eV
S (1 bar -> P) -0.0000011 eV/K -0.001 eV
-------------------------------------------------
S 0.0020723 eV/K 1.843 eV
=================================================
Free energy components at T = 889.16 K and P = 101325.0 Pa:
=======================
H -6.475 eV
-T*S -1.843 eV
-----------------------
G -8.318 eV
=======================
Enthalpy components at T = 889.16 K:
===============================
E_pot -14.193 eV
E_ZPE 0.561 eV
Cv_trans (0->T) 0.115 eV
Cv_rot (0->T) 0.115 eV
Cv_vib (0->T) 0.019 eV
(C_v -> C_p) 0.077 eV
-------------------------------
H -13.307 eV
===============================
Entropy components at T = 889.16 K and P = 101325.0 Pa:
=================================================
S T*S
S_trans (1 bar) 0.0017373 eV/K 1.545 eV
S_rot 0.0011286 eV/K 1.003 eV
S_elec 0.0000000 eV/K 0.000 eV
S_vib 0.0000282 eV/K 0.025 eV
S (1 bar -> P) -0.0000011 eV/K -0.001 eV
-------------------------------------------------
S 0.0028929 eV/K 2.572 eV
=================================================
Free energy components at T = 889.16 K and P = 101325.0 Pa:
=======================
H -13.307 eV
-T*S -2.572 eV
-----------------------
G -15.879 eV
=======================
Enthalpy components at T = 889.16 K:
===============================
E_pot -14.792 eV
E_ZPE 0.000 eV
Cv_trans (0->T) 0.115 eV
Cv_rot (0->T) 0.077 eV
Cv_vib (0->T) 0.000 eV
(C_v -> C_p) 0.077 eV
-------------------------------
H -14.524 eV
===============================
Entropy components at T = 889.16 K and P = 101325.0 Pa:
=================================================
S T*S
S_trans (1 bar) 0.0017944 eV/K 1.595 eV
S_rot 0.0008943 eV/K 0.795 eV
S_elec 0.0000000 eV/K 0.000 eV
S_vib 0.0000000 eV/K 0.000 eV
S (1 bar -> P) -0.0000011 eV/K -0.001 eV
-------------------------------------------------
S 0.0026875 eV/K 2.390 eV
=================================================
Free energy components at T = 889.16 K and P = 101325.0 Pa:
=======================
H -14.524 eV
-T*S -2.390 eV
-----------------------
G -16.913 eV
=======================
Enthalpy components at T = 926.11 K:
===============================
E_pot -22.964 eV
E_ZPE 0.307 eV
Cv_trans (0->T) 0.120 eV
Cv_rot (0->T) 0.080 eV
Cv_vib (0->T) 0.126 eV
(C_v -> C_p) 0.080 eV
-------------------------------
H -22.253 eV
===============================
Entropy components at T = 926.11 K and P = 101325.0 Pa:
=================================================
S T*S
S_trans (1 bar) 0.0018615 eV/K 1.724 eV
S_rot 0.0008555 eV/K 0.792 eV
S_elec 0.0000000 eV/K 0.000 eV
S_vib 0.0002301 eV/K 0.213 eV
S (1 bar -> P) -0.0000011 eV/K -0.001 eV
-------------------------------------------------
S 0.0029459 eV/K 2.728 eV
=================================================
Free energy components at T = 926.11 K and P = 101325.0 Pa:
=======================
H -22.253 eV
-T*S -2.728 eV
-----------------------
G -24.981 eV
=======================
Enthalpy components at T = 926.11 K:
===============================
E_pot -6.743 eV
E_ZPE 0.000 eV
Cv_trans (0->T) 0.120 eV
Cv_rot (0->T) 0.080 eV
Cv_vib (0->T) 0.000 eV
(C_v -> C_p) 0.080 eV
-------------------------------
H -6.464 eV
===============================
Entropy components at T = 926.11 K and P = 101325.0 Pa:
=================================================
S T*S
S_trans (1 bar) 0.0014630 eV/K 1.355 eV
S_rot 0.0006227 eV/K 0.577 eV
S_elec 0.0000000 eV/K 0.000 eV
S_vib 0.0000000 eV/K 0.000 eV
S (1 bar -> P) -0.0000011 eV/K -0.001 eV
-------------------------------------------------
S 0.0020845 eV/K 1.930 eV
=================================================
Free energy components at T = 926.11 K and P = 101325.0 Pa:
=======================
H -6.464 eV
-T*S -1.930 eV
-----------------------
G -8.395 eV
=======================
Enthalpy components at T = 926.11 K:
===============================
E_pot -14.193 eV
E_ZPE 0.561 eV
Cv_trans (0->T) 0.120 eV
Cv_rot (0->T) 0.120 eV
Cv_vib (0->T) 0.021 eV
(C_v -> C_p) 0.080 eV
-------------------------------
H -13.292 eV
===============================
Entropy components at T = 926.11 K and P = 101325.0 Pa:
=================================================
S T*S
S_trans (1 bar) 0.0017461 eV/K 1.617 eV
S_rot 0.0011338 eV/K 1.050 eV
S_elec 0.0000000 eV/K 0.000 eV
S_vib 0.0000310 eV/K 0.029 eV
S (1 bar -> P) -0.0000011 eV/K -0.001 eV
-------------------------------------------------
S 0.0029097 eV/K 2.695 eV
=================================================
Free energy components at T = 926.11 K and P = 101325.0 Pa:
=======================
H -13.292 eV
-T*S -2.695 eV
-----------------------
G -15.986 eV
=======================
Enthalpy components at T = 926.11 K:
===============================
E_pot -14.792 eV
E_ZPE 0.000 eV
Cv_trans (0->T) 0.120 eV
Cv_rot (0->T) 0.080 eV
Cv_vib (0->T) 0.000 eV
(C_v -> C_p) 0.080 eV
-------------------------------
H -14.513 eV
===============================
Entropy components at T = 926.11 K and P = 101325.0 Pa:
=================================================
S T*S
S_trans (1 bar) 0.0018031 eV/K 1.670 eV
S_rot 0.0008978 eV/K 0.831 eV
S_elec 0.0000000 eV/K 0.000 eV
S_vib 0.0000000 eV/K 0.000 eV
S (1 bar -> P) -0.0000011 eV/K -0.001 eV
-------------------------------------------------
S 0.0026998 eV/K 2.500 eV
=================================================
Free energy components at T = 926.11 K and P = 101325.0 Pa:
=======================
H -14.513 eV
-T*S -2.500 eV
-----------------------
G -17.013 eV
=======================
Enthalpy components at T = 963.05 K:
===============================
E_pot -22.964 eV
E_ZPE 0.307 eV
Cv_trans (0->T) 0.124 eV
Cv_rot (0->T) 0.083 eV
Cv_vib (0->T) 0.135 eV
(C_v -> C_p) 0.083 eV
-------------------------------
H -22.232 eV
===============================
Entropy components at T = 963.05 K and P = 101325.0 Pa:
=================================================
S T*S
S_trans (1 bar) 0.0018700 eV/K 1.801 eV
S_rot 0.0008589 eV/K 0.827 eV
S_elec 0.0000000 eV/K 0.000 eV
S_vib 0.0002400 eV/K 0.231 eV
S (1 bar -> P) -0.0000011 eV/K -0.001 eV
-------------------------------------------------
S 0.0029677 eV/K 2.858 eV
=================================================
Free energy components at T = 963.05 K and P = 101325.0 Pa:
=======================
H -22.232 eV
-T*S -2.858 eV
-----------------------
G -25.090 eV
=======================
Enthalpy components at T = 963.05 K:
===============================
E_pot -6.743 eV
E_ZPE 0.000 eV
Cv_trans (0->T) 0.124 eV
Cv_rot (0->T) 0.083 eV
Cv_vib (0->T) 0.000 eV
(C_v -> C_p) 0.083 eV
-------------------------------
H -6.453 eV
===============================
Entropy components at T = 963.05 K and P = 101325.0 Pa:
=================================================
S T*S
S_trans (1 bar) 0.0014714 eV/K 1.417 eV
S_rot 0.0006260 eV/K 0.603 eV
S_elec 0.0000000 eV/K 0.000 eV
S_vib 0.0000000 eV/K 0.000 eV
S (1 bar -> P) -0.0000011 eV/K -0.001 eV
-------------------------------------------------
S 0.0020963 eV/K 2.019 eV
=================================================
Free energy components at T = 963.05 K and P = 101325.0 Pa:
=======================
H -6.453 eV
-T*S -2.019 eV
-----------------------
G -8.472 eV
=======================
Enthalpy components at T = 963.05 K:
===============================
E_pot -14.193 eV
E_ZPE 0.561 eV
Cv_trans (0->T) 0.124 eV
Cv_rot (0->T) 0.124 eV
Cv_vib (0->T) 0.024 eV
(C_v -> C_p) 0.083 eV
-------------------------------
H -13.276 eV
===============================
Entropy components at T = 963.05 K and P = 101325.0 Pa:
=================================================
S T*S
S_trans (1 bar) 0.0017545 eV/K 1.690 eV
S_rot 0.0011389 eV/K 1.097 eV
S_elec 0.0000000 eV/K 0.000 eV
S_vib 0.0000338 eV/K 0.033 eV
S (1 bar -> P) -0.0000011 eV/K -0.001 eV
-------------------------------------------------
S 0.0029261 eV/K 2.818 eV
=================================================
Free energy components at T = 963.05 K and P = 101325.0 Pa:
=======================
H -13.276 eV
-T*S -2.818 eV
-----------------------
G -16.094 eV
=======================
Enthalpy components at T = 963.05 K:
===============================
E_pot -14.792 eV
E_ZPE 0.000 eV
Cv_trans (0->T) 0.124 eV
Cv_rot (0->T) 0.083 eV
Cv_vib (0->T) 0.000 eV
(C_v -> C_p) 0.083 eV
-------------------------------
H -14.501 eV
===============================
Entropy components at T = 963.05 K and P = 101325.0 Pa:
=================================================
S T*S
S_trans (1 bar) 0.0018116 eV/K 1.745 eV
S_rot 0.0009012 eV/K 0.868 eV
S_elec 0.0000000 eV/K 0.000 eV
S_vib 0.0000000 eV/K 0.000 eV
S (1 bar -> P) -0.0000011 eV/K -0.001 eV
-------------------------------------------------
S 0.0027116 eV/K 2.611 eV
=================================================
Free energy components at T = 963.05 K and P = 101325.0 Pa:
=======================
H -14.501 eV
-T*S -2.611 eV
-----------------------
G -17.113 eV
=======================
Enthalpy components at T = 1000.00 K:
===============================
E_pot -22.964 eV
E_ZPE 0.307 eV
Cv_trans (0->T) 0.129 eV
Cv_rot (0->T) 0.086 eV
Cv_vib (0->T) 0.144 eV
(C_v -> C_p) 0.086 eV
-------------------------------
H -22.212 eV
===============================
Entropy components at T = 1000.00 K and P = 101325.0 Pa:
=================================================
S T*S
S_trans (1 bar) 0.0018781 eV/K 1.878 eV
S_rot 0.0008621 eV/K 0.862 eV
S_elec 0.0000000 eV/K 0.000 eV
S_vib 0.0002497 eV/K 0.250 eV
S (1 bar -> P) -0.0000011 eV/K -0.001 eV
-------------------------------------------------
S 0.0029888 eV/K 2.989 eV
=================================================
Free energy components at T = 1000.00 K and P = 101325.0 Pa:
=======================
H -22.212 eV
-T*S -2.989 eV
-----------------------
G -25.200 eV
=======================
Enthalpy components at T = 1000.00 K:
===============================
E_pot -6.743 eV
E_ZPE 0.000 eV
Cv_trans (0->T) 0.129 eV
Cv_rot (0->T) 0.086 eV
Cv_vib (0->T) 0.000 eV
(C_v -> C_p) 0.086 eV
-------------------------------
H -6.442 eV
===============================
Entropy components at T = 1000.00 K and P = 101325.0 Pa:
=================================================
S T*S
S_trans (1 bar) 0.0014795 eV/K 1.480 eV
S_rot 0.0006293 eV/K 0.629 eV
S_elec 0.0000000 eV/K 0.000 eV
S_vib 0.0000000 eV/K 0.000 eV
S (1 bar -> P) -0.0000011 eV/K -0.001 eV
-------------------------------------------------
S 0.0021077 eV/K 2.108 eV
=================================================
Free energy components at T = 1000.00 K and P = 101325.0 Pa:
=======================
H -6.442 eV
-T*S -2.108 eV
-----------------------
G -8.550 eV
=======================
Enthalpy components at T = 1000.00 K:
===============================
E_pot -14.193 eV
E_ZPE 0.561 eV
Cv_trans (0->T) 0.129 eV
Cv_rot (0->T) 0.129 eV
Cv_vib (0->T) 0.027 eV
(C_v -> C_p) 0.086 eV
-------------------------------
H -13.260 eV
===============================
Entropy components at T = 1000.00 K and P = 101325.0 Pa:
=================================================
S T*S
S_trans (1 bar) 0.0017626 eV/K 1.763 eV
S_rot 0.0011438 eV/K 1.144 eV
S_elec 0.0000000 eV/K 0.000 eV
S_vib 0.0000367 eV/K 0.037 eV
S (1 bar -> P) -0.0000011 eV/K -0.001 eV
-------------------------------------------------
S 0.0029420 eV/K 2.942 eV
=================================================
Free energy components at T = 1000.00 K and P = 101325.0 Pa:
=======================
H -13.260 eV
-T*S -2.942 eV
-----------------------
G -16.202 eV
=======================
Enthalpy components at T = 1000.00 K:
===============================
E_pot -14.792 eV
E_ZPE 0.000 eV
Cv_trans (0->T) 0.129 eV
Cv_rot (0->T) 0.086 eV
Cv_vib (0->T) 0.000 eV
(C_v -> C_p) 0.086 eV
-------------------------------
H -14.490 eV
===============================
Entropy components at T = 1000.00 K and P = 101325.0 Pa:
=================================================
S T*S
S_trans (1 bar) 0.0018197 eV/K 1.820 eV
S_rot 0.0009044 eV/K 0.904 eV
S_elec 0.0000000 eV/K 0.000 eV
S_vib 0.0000000 eV/K 0.000 eV
S (1 bar -> P) -0.0000011 eV/K -0.001 eV
-------------------------------------------------
S 0.0027230 eV/K 2.723 eV
=================================================
Free energy components at T = 1000.00 K and P = 101325.0 Pa:
=======================
H -14.490 eV
-T*S -2.723 eV
-----------------------
G -17.213 eV
=======================
Enthalpy components at T = 298.00 K:
===============================
E_pot -22.964 eV
E_ZPE 0.307 eV
Cv_trans (0->T) 0.039 eV
Cv_rot (0->T) 0.026 eV
Cv_vib (0->T) 0.008 eV
(C_v -> C_p) 0.026 eV
-------------------------------
H -22.560 eV
===============================
Enthalpy components at T = 298.00 K:
===============================
E_pot -6.743 eV
E_ZPE 0.000 eV
Cv_trans (0->T) 0.039 eV
Cv_rot (0->T) 0.026 eV
Cv_vib (0->T) 0.000 eV
(C_v -> C_p) 0.026 eV
-------------------------------
H -6.654 eV
===============================
Enthalpy components at T = 298.00 K:
===============================
E_pot -14.193 eV
E_ZPE 0.561 eV
Cv_trans (0->T) 0.039 eV
Cv_rot (0->T) 0.039 eV
Cv_vib (0->T) 0.000 eV
(C_v -> C_p) 0.026 eV
-------------------------------
H -13.529 eV
===============================
Enthalpy components at T = 298.00 K:
===============================
E_pot -14.792 eV
E_ZPE 0.000 eV
Cv_trans (0->T) 0.039 eV
Cv_rot (0->T) 0.026 eV
Cv_vib (0->T) 0.000 eV
(C_v -> C_p) 0.026 eV
-------------------------------
H -14.702 eV
===============================
Enthalpy components at T = 334.95 K:
===============================
E_pot -22.964 eV
E_ZPE 0.307 eV
Cv_trans (0->T) 0.043 eV
Cv_rot (0->T) 0.029 eV
Cv_vib (0->T) 0.012 eV
(C_v -> C_p) 0.029 eV
-------------------------------
H -22.545 eV
===============================
Enthalpy components at T = 334.95 K:
===============================
E_pot -6.743 eV
E_ZPE 0.000 eV
Cv_trans (0->T) 0.043 eV
Cv_rot (0->T) 0.029 eV
Cv_vib (0->T) 0.000 eV
(C_v -> C_p) 0.029 eV
-------------------------------
H -6.642 eV
===============================
Enthalpy components at T = 334.95 K:
===============================
E_pot -14.193 eV
E_ZPE 0.561 eV
Cv_trans (0->T) 0.043 eV
Cv_rot (0->T) 0.043 eV
Cv_vib (0->T) 0.000 eV
(C_v -> C_p) 0.029 eV
-------------------------------
H -13.516 eV
===============================
Enthalpy components at T = 334.95 K:
===============================
E_pot -14.792 eV
E_ZPE 0.000 eV
Cv_trans (0->T) 0.043 eV
Cv_rot (0->T) 0.029 eV
Cv_vib (0->T) 0.000 eV
(C_v -> C_p) 0.029 eV
-------------------------------
H -14.691 eV
===============================
Enthalpy components at T = 371.89 K:
===============================
E_pot -22.964 eV
E_ZPE 0.307 eV
Cv_trans (0->T) 0.048 eV
Cv_rot (0->T) 0.032 eV
Cv_vib (0->T) 0.016 eV
(C_v -> C_p) 0.032 eV
-------------------------------
H -22.530 eV
===============================
Enthalpy components at T = 371.89 K:
===============================
E_pot -6.743 eV
E_ZPE 0.000 eV
Cv_trans (0->T) 0.048 eV
Cv_rot (0->T) 0.032 eV
Cv_vib (0->T) 0.000 eV
(C_v -> C_p) 0.032 eV
-------------------------------
H -6.631 eV
===============================
Enthalpy components at T = 371.89 K:
===============================
E_pot -14.193 eV
E_ZPE 0.561 eV
Cv_trans (0->T) 0.048 eV
Cv_rot (0->T) 0.048 eV
Cv_vib (0->T) 0.000 eV
(C_v -> C_p) 0.032 eV
-------------------------------
H -13.503 eV
===============================
Enthalpy components at T = 371.89 K:
===============================
E_pot -14.792 eV
E_ZPE 0.000 eV
Cv_trans (0->T) 0.048 eV
Cv_rot (0->T) 0.032 eV
Cv_vib (0->T) 0.000 eV
(C_v -> C_p) 0.032 eV
-------------------------------
H -14.680 eV
===============================
Enthalpy components at T = 408.84 K:
===============================
E_pot -22.964 eV
E_ZPE 0.307 eV
Cv_trans (0->T) 0.053 eV
Cv_rot (0->T) 0.035 eV
Cv_vib (0->T) 0.021 eV
(C_v -> C_p) 0.035 eV
-------------------------------
H -22.514 eV
===============================
Enthalpy components at T = 408.84 K:
===============================
E_pot -6.743 eV
E_ZPE 0.000 eV
Cv_trans (0->T) 0.053 eV
Cv_rot (0->T) 0.035 eV
Cv_vib (0->T) 0.000 eV
(C_v -> C_p) 0.035 eV
-------------------------------
H -6.620 eV
===============================
Enthalpy components at T = 408.84 K:
===============================
E_pot -14.193 eV
E_ZPE 0.561 eV
Cv_trans (0->T) 0.053 eV
Cv_rot (0->T) 0.053 eV
Cv_vib (0->T) 0.001 eV
(C_v -> C_p) 0.035 eV
-------------------------------
H -13.490 eV
===============================
Enthalpy components at T = 408.84 K:
===============================
E_pot -14.792 eV
E_ZPE 0.000 eV
Cv_trans (0->T) 0.053 eV
Cv_rot (0->T) 0.035 eV
Cv_vib (0->T) 0.000 eV
(C_v -> C_p) 0.035 eV
-------------------------------
H -14.669 eV
===============================
Enthalpy components at T = 445.79 K:
===============================
E_pot -22.964 eV
E_ZPE 0.307 eV
Cv_trans (0->T) 0.058 eV
Cv_rot (0->T) 0.038 eV
Cv_vib (0->T) 0.026 eV
(C_v -> C_p) 0.038 eV
-------------------------------
H -22.498 eV
===============================
Enthalpy components at T = 445.79 K:
===============================
E_pot -6.743 eV
E_ZPE 0.000 eV
Cv_trans (0->T) 0.058 eV
Cv_rot (0->T) 0.038 eV
Cv_vib (0->T) 0.000 eV
(C_v -> C_p) 0.038 eV
-------------------------------
H -6.609 eV
===============================
Enthalpy components at T = 445.79 K:
===============================
E_pot -14.193 eV
E_ZPE 0.561 eV
Cv_trans (0->T) 0.058 eV
Cv_rot (0->T) 0.058 eV
Cv_vib (0->T) 0.001 eV
(C_v -> C_p) 0.038 eV
-------------------------------
H -13.477 eV
===============================
Enthalpy components at T = 445.79 K:
===============================
E_pot -14.792 eV
E_ZPE 0.000 eV
Cv_trans (0->T) 0.058 eV
Cv_rot (0->T) 0.038 eV
Cv_vib (0->T) 0.000 eV
(C_v -> C_p) 0.038 eV
-------------------------------
H -14.657 eV
===============================
Enthalpy components at T = 482.74 K:
===============================
E_pot -22.964 eV
E_ZPE 0.307 eV
Cv_trans (0->T) 0.062 eV
Cv_rot (0->T) 0.042 eV
Cv_vib (0->T) 0.031 eV
(C_v -> C_p) 0.042 eV
-------------------------------
H -22.481 eV
===============================
Enthalpy components at T = 482.74 K:
===============================
E_pot -6.743 eV
E_ZPE 0.000 eV
Cv_trans (0->T) 0.062 eV
Cv_rot (0->T) 0.042 eV
Cv_vib (0->T) 0.000 eV
(C_v -> C_p) 0.042 eV
-------------------------------
H -6.598 eV
===============================
Enthalpy components at T = 482.74 K:
===============================
E_pot -14.193 eV
E_ZPE 0.561 eV
Cv_trans (0->T) 0.062 eV
Cv_rot (0->T) 0.062 eV
Cv_vib (0->T) 0.002 eV
(C_v -> C_p) 0.042 eV
-------------------------------
H -13.464 eV
===============================
Enthalpy components at T = 482.74 K:
===============================
E_pot -14.792 eV
E_ZPE 0.000 eV
Cv_trans (0->T) 0.062 eV
Cv_rot (0->T) 0.042 eV
Cv_vib (0->T) 0.000 eV
(C_v -> C_p) 0.042 eV
-------------------------------
H -14.646 eV
===============================
Enthalpy components at T = 519.68 K:
===============================
E_pot -22.964 eV
E_ZPE 0.307 eV
Cv_trans (0->T) 0.067 eV
Cv_rot (0->T) 0.045 eV
Cv_vib (0->T) 0.038 eV
(C_v -> C_p) 0.045 eV
-------------------------------
H -22.463 eV
===============================
Enthalpy components at T = 519.68 K:
===============================
E_pot -6.743 eV
E_ZPE 0.000 eV
Cv_trans (0->T) 0.067 eV
Cv_rot (0->T) 0.045 eV
Cv_vib (0->T) 0.000 eV
(C_v -> C_p) 0.045 eV
-------------------------------
H -6.587 eV
===============================
Enthalpy components at T = 519.68 K:
===============================
E_pot -14.193 eV
E_ZPE 0.561 eV
Cv_trans (0->T) 0.067 eV
Cv_rot (0->T) 0.067 eV
Cv_vib (0->T) 0.002 eV
(C_v -> C_p) 0.045 eV
-------------------------------
H -13.450 eV
===============================
Enthalpy components at T = 519.68 K:
===============================
E_pot -14.792 eV
E_ZPE 0.000 eV
Cv_trans (0->T) 0.067 eV
Cv_rot (0->T) 0.045 eV
Cv_vib (0->T) 0.000 eV
(C_v -> C_p) 0.045 eV
-------------------------------
H -14.635 eV
===============================
Enthalpy components at T = 556.63 K:
===============================
E_pot -22.964 eV
E_ZPE 0.307 eV
Cv_trans (0->T) 0.072 eV
Cv_rot (0->T) 0.048 eV
Cv_vib (0->T) 0.044 eV
(C_v -> C_p) 0.048 eV
-------------------------------
H -22.446 eV
===============================
Enthalpy components at T = 556.63 K:
===============================
E_pot -6.743 eV
E_ZPE 0.000 eV
Cv_trans (0->T) 0.072 eV
Cv_rot (0->T) 0.048 eV
Cv_vib (0->T) 0.000 eV
(C_v -> C_p) 0.048 eV
-------------------------------
H -6.576 eV
===============================
Enthalpy components at T = 556.63 K:
===============================
E_pot -14.193 eV
E_ZPE 0.561 eV
Cv_trans (0->T) 0.072 eV
Cv_rot (0->T) 0.072 eV
Cv_vib (0->T) 0.003 eV
(C_v -> C_p) 0.048 eV
-------------------------------
H -13.437 eV
===============================
Enthalpy components at T = 556.63 K:
===============================
E_pot -14.792 eV
E_ZPE 0.000 eV
Cv_trans (0->T) 0.072 eV
Cv_rot (0->T) 0.048 eV
Cv_vib (0->T) 0.000 eV
(C_v -> C_p) 0.048 eV
-------------------------------
H -14.624 eV
===============================
Enthalpy components at T = 593.58 K:
===============================
E_pot -22.964 eV
E_ZPE 0.307 eV
Cv_trans (0->T) 0.077 eV
Cv_rot (0->T) 0.051 eV
Cv_vib (0->T) 0.051 eV
(C_v -> C_p) 0.051 eV
-------------------------------
H -22.428 eV
===============================
Enthalpy components at T = 593.58 K:
===============================
E_pot -6.743 eV
E_ZPE 0.000 eV
Cv_trans (0->T) 0.077 eV
Cv_rot (0->T) 0.051 eV
Cv_vib (0->T) 0.000 eV
(C_v -> C_p) 0.051 eV
-------------------------------
H -6.564 eV
===============================
Enthalpy components at T = 593.58 K:
===============================
E_pot -14.193 eV
E_ZPE 0.561 eV
Cv_trans (0->T) 0.077 eV
Cv_rot (0->T) 0.077 eV
Cv_vib (0->T) 0.004 eV
(C_v -> C_p) 0.051 eV
-------------------------------
H -13.423 eV
===============================
Enthalpy components at T = 593.58 K:
===============================
E_pot -14.792 eV
E_ZPE 0.000 eV
Cv_trans (0->T) 0.077 eV
Cv_rot (0->T) 0.051 eV
Cv_vib (0->T) 0.000 eV
(C_v -> C_p) 0.051 eV
-------------------------------
H -14.613 eV
===============================
Enthalpy components at T = 630.53 K:
===============================
E_pot -22.964 eV
E_ZPE 0.307 eV
Cv_trans (0->T) 0.082 eV
Cv_rot (0->T) 0.054 eV
Cv_vib (0->T) 0.058 eV
(C_v -> C_p) 0.054 eV
-------------------------------
H -22.409 eV
===============================
Enthalpy components at T = 630.53 K:
===============================
E_pot -6.743 eV
E_ZPE 0.000 eV
Cv_trans (0->T) 0.082 eV
Cv_rot (0->T) 0.054 eV
Cv_vib (0->T) 0.000 eV
(C_v -> C_p) 0.054 eV
-------------------------------
H -6.553 eV
===============================
Enthalpy components at T = 630.53 K:
===============================
E_pot -14.193 eV
E_ZPE 0.561 eV
Cv_trans (0->T) 0.082 eV
Cv_rot (0->T) 0.082 eV
Cv_vib (0->T) 0.006 eV
(C_v -> C_p) 0.054 eV
-------------------------------
H -13.409 eV
===============================
Enthalpy components at T = 630.53 K:
===============================
E_pot -14.792 eV
E_ZPE 0.000 eV
Cv_trans (0->T) 0.082 eV
Cv_rot (0->T) 0.054 eV
Cv_vib (0->T) 0.000 eV
(C_v -> C_p) 0.054 eV
-------------------------------
H -14.602 eV
===============================
Enthalpy components at T = 667.47 K:
===============================
E_pot -22.964 eV
E_ZPE 0.307 eV
Cv_trans (0->T) 0.086 eV
Cv_rot (0->T) 0.058 eV
Cv_vib (0->T) 0.066 eV
(C_v -> C_p) 0.058 eV
-------------------------------
H -22.391 eV
===============================
Enthalpy components at T = 667.47 K:
===============================
E_pot -6.743 eV
E_ZPE 0.000 eV
Cv_trans (0->T) 0.086 eV
Cv_rot (0->T) 0.058 eV
Cv_vib (0->T) 0.000 eV
(C_v -> C_p) 0.058 eV
-------------------------------
H -6.542 eV
===============================
Enthalpy components at T = 667.47 K:
===============================
E_pot -14.193 eV
E_ZPE 0.561 eV
Cv_trans (0->T) 0.086 eV
Cv_rot (0->T) 0.086 eV
Cv_vib (0->T) 0.007 eV
(C_v -> C_p) 0.058 eV
-------------------------------
H -13.395 eV
===============================
Enthalpy components at T = 667.47 K:
===============================
E_pot -14.792 eV
E_ZPE 0.000 eV
Cv_trans (0->T) 0.086 eV
Cv_rot (0->T) 0.058 eV
Cv_vib (0->T) 0.000 eV
(C_v -> C_p) 0.058 eV
-------------------------------
H -14.591 eV
===============================
Enthalpy components at T = 704.42 K:
===============================
E_pot -22.964 eV
E_ZPE 0.307 eV
Cv_trans (0->T) 0.091 eV
Cv_rot (0->T) 0.061 eV
Cv_vib (0->T) 0.073 eV
(C_v -> C_p) 0.061 eV
-------------------------------
H -22.372 eV
===============================
Enthalpy components at T = 704.42 K:
===============================
E_pot -6.743 eV
E_ZPE 0.000 eV
Cv_trans (0->T) 0.091 eV
Cv_rot (0->T) 0.061 eV
Cv_vib (0->T) 0.000 eV
(C_v -> C_p) 0.061 eV
-------------------------------
H -6.531 eV
===============================
Enthalpy components at T = 704.42 K:
===============================
E_pot -14.193 eV
E_ZPE 0.561 eV
Cv_trans (0->T) 0.091 eV
Cv_rot (0->T) 0.091 eV
Cv_vib (0->T) 0.008 eV
(C_v -> C_p) 0.061 eV
-------------------------------
H -13.381 eV
===============================
Enthalpy components at T = 704.42 K:
===============================
E_pot -14.792 eV
E_ZPE 0.000 eV
Cv_trans (0->T) 0.091 eV
Cv_rot (0->T) 0.061 eV
Cv_vib (0->T) 0.000 eV
(C_v -> C_p) 0.061 eV
-------------------------------
H -14.579 eV
===============================
Enthalpy components at T = 741.37 K:
===============================
E_pot -22.964 eV
E_ZPE 0.307 eV
Cv_trans (0->T) 0.096 eV
Cv_rot (0->T) 0.064 eV
Cv_vib (0->T) 0.082 eV
(C_v -> C_p) 0.064 eV
-------------------------------
H -22.353 eV
===============================
Enthalpy components at T = 741.37 K:
===============================
E_pot -6.743 eV
E_ZPE 0.000 eV
Cv_trans (0->T) 0.096 eV
Cv_rot (0->T) 0.064 eV
Cv_vib (0->T) 0.000 eV
(C_v -> C_p) 0.064 eV
-------------------------------
H -6.520 eV
===============================
Enthalpy components at T = 741.37 K:
===============================
E_pot -14.193 eV
E_ZPE 0.561 eV
Cv_trans (0->T) 0.096 eV
Cv_rot (0->T) 0.096 eV
Cv_vib (0->T) 0.010 eV
(C_v -> C_p) 0.064 eV
-------------------------------
H -13.366 eV
===============================
Enthalpy components at T = 741.37 K:
===============================
E_pot -14.792 eV
E_ZPE 0.000 eV
Cv_trans (0->T) 0.096 eV
Cv_rot (0->T) 0.064 eV
Cv_vib (0->T) 0.000 eV
(C_v -> C_p) 0.064 eV
-------------------------------
H -14.568 eV
===============================
Enthalpy components at T = 778.32 K:
===============================
E_pot -22.964 eV
E_ZPE 0.307 eV
Cv_trans (0->T) 0.101 eV
Cv_rot (0->T) 0.067 eV
Cv_vib (0->T) 0.090 eV
(C_v -> C_p) 0.067 eV
-------------------------------
H -22.333 eV
===============================
Enthalpy components at T = 778.32 K:
===============================
E_pot -6.743 eV
E_ZPE 0.000 eV
Cv_trans (0->T) 0.101 eV
Cv_rot (0->T) 0.067 eV
Cv_vib (0->T) 0.000 eV
(C_v -> C_p) 0.067 eV
-------------------------------
H -6.509 eV
===============================
Enthalpy components at T = 778.32 K:
===============================
E_pot -14.193 eV
E_ZPE 0.561 eV
Cv_trans (0->T) 0.101 eV
Cv_rot (0->T) 0.101 eV
Cv_vib (0->T) 0.012 eV
(C_v -> C_p) 0.067 eV
-------------------------------
H -13.352 eV
===============================
Enthalpy components at T = 778.32 K:
===============================
E_pot -14.792 eV
E_ZPE 0.000 eV
Cv_trans (0->T) 0.101 eV
Cv_rot (0->T) 0.067 eV
Cv_vib (0->T) 0.000 eV
(C_v -> C_p) 0.067 eV
-------------------------------
H -14.557 eV
===============================
Enthalpy components at T = 815.26 K:
===============================
E_pot -22.964 eV
E_ZPE 0.307 eV
Cv_trans (0->T) 0.105 eV
Cv_rot (0->T) 0.070 eV
Cv_vib (0->T) 0.098 eV
(C_v -> C_p) 0.070 eV
-------------------------------
H -22.313 eV
===============================
Enthalpy components at T = 815.26 K:
===============================
E_pot -6.743 eV
E_ZPE 0.000 eV
Cv_trans (0->T) 0.105 eV
Cv_rot (0->T) 0.070 eV
Cv_vib (0->T) 0.000 eV
(C_v -> C_p) 0.070 eV
-------------------------------
H -6.498 eV
===============================
Enthalpy components at T = 815.26 K:
===============================
E_pot -14.193 eV
E_ZPE 0.561 eV
Cv_trans (0->T) 0.105 eV
Cv_rot (0->T) 0.105 eV
Cv_vib (0->T) 0.014 eV
(C_v -> C_p) 0.070 eV
-------------------------------
H -13.337 eV
===============================
Enthalpy components at T = 815.26 K:
===============================
E_pot -14.792 eV
E_ZPE 0.000 eV
Cv_trans (0->T) 0.105 eV
Cv_rot (0->T) 0.070 eV
Cv_vib (0->T) 0.000 eV
(C_v -> C_p) 0.070 eV
-------------------------------
H -14.546 eV
===============================
Enthalpy components at T = 852.21 K:
===============================
E_pot -22.964 eV
E_ZPE 0.307 eV
Cv_trans (0->T) 0.110 eV
Cv_rot (0->T) 0.073 eV
Cv_vib (0->T) 0.107 eV
(C_v -> C_p) 0.073 eV
-------------------------------
H -22.293 eV
===============================
Enthalpy components at T = 852.21 K:
===============================
E_pot -6.743 eV
E_ZPE 0.000 eV
Cv_trans (0->T) 0.110 eV
Cv_rot (0->T) 0.073 eV
Cv_vib (0->T) 0.000 eV
(C_v -> C_p) 0.073 eV
-------------------------------
H -6.486 eV
===============================
Enthalpy components at T = 852.21 K:
===============================
E_pot -14.193 eV
E_ZPE 0.561 eV
Cv_trans (0->T) 0.110 eV
Cv_rot (0->T) 0.110 eV
Cv_vib (0->T) 0.016 eV
(C_v -> C_p) 0.073 eV
-------------------------------
H -13.322 eV
===============================
Enthalpy components at T = 852.21 K:
===============================
E_pot -14.792 eV
E_ZPE 0.000 eV
Cv_trans (0->T) 0.110 eV
Cv_rot (0->T) 0.073 eV
Cv_vib (0->T) 0.000 eV
(C_v -> C_p) 0.073 eV
-------------------------------
H -14.535 eV
===============================
Enthalpy components at T = 889.16 K:
===============================
E_pot -22.964 eV
E_ZPE 0.307 eV
Cv_trans (0->T) 0.115 eV
Cv_rot (0->T) 0.077 eV
Cv_vib (0->T) 0.116 eV
(C_v -> C_p) 0.077 eV
-------------------------------
H -22.273 eV
===============================
Enthalpy components at T = 889.16 K:
===============================
E_pot -6.743 eV
E_ZPE 0.000 eV
Cv_trans (0->T) 0.115 eV
Cv_rot (0->T) 0.077 eV
Cv_vib (0->T) 0.000 eV
(C_v -> C_p) 0.077 eV
-------------------------------
H -6.475 eV
===============================
Enthalpy components at T = 889.16 K:
===============================
E_pot -14.193 eV
E_ZPE 0.561 eV
Cv_trans (0->T) 0.115 eV
Cv_rot (0->T) 0.115 eV
Cv_vib (0->T) 0.019 eV
(C_v -> C_p) 0.077 eV
-------------------------------
H -13.307 eV
===============================
Enthalpy components at T = 889.16 K:
===============================
E_pot -14.792 eV
E_ZPE 0.000 eV
Cv_trans (0->T) 0.115 eV
Cv_rot (0->T) 0.077 eV
Cv_vib (0->T) 0.000 eV
(C_v -> C_p) 0.077 eV
-------------------------------
H -14.524 eV
===============================
Enthalpy components at T = 926.11 K:
===============================
E_pot -22.964 eV
E_ZPE 0.307 eV
Cv_trans (0->T) 0.120 eV
Cv_rot (0->T) 0.080 eV
Cv_vib (0->T) 0.126 eV
(C_v -> C_p) 0.080 eV
-------------------------------
H -22.253 eV
===============================
Enthalpy components at T = 926.11 K:
===============================
E_pot -6.743 eV
E_ZPE 0.000 eV
Cv_trans (0->T) 0.120 eV
Cv_rot (0->T) 0.080 eV
Cv_vib (0->T) 0.000 eV
(C_v -> C_p) 0.080 eV
-------------------------------
H -6.464 eV
===============================
Enthalpy components at T = 926.11 K:
===============================
E_pot -14.193 eV
E_ZPE 0.561 eV
Cv_trans (0->T) 0.120 eV
Cv_rot (0->T) 0.120 eV
Cv_vib (0->T) 0.021 eV
(C_v -> C_p) 0.080 eV
-------------------------------
H -13.292 eV
===============================
Enthalpy components at T = 926.11 K:
===============================
E_pot -14.792 eV
E_ZPE 0.000 eV
Cv_trans (0->T) 0.120 eV
Cv_rot (0->T) 0.080 eV
Cv_vib (0->T) 0.000 eV
(C_v -> C_p) 0.080 eV
-------------------------------
H -14.513 eV
===============================
Enthalpy components at T = 963.05 K:
===============================
E_pot -22.964 eV
E_ZPE 0.307 eV
Cv_trans (0->T) 0.124 eV
Cv_rot (0->T) 0.083 eV
Cv_vib (0->T) 0.135 eV
(C_v -> C_p) 0.083 eV
-------------------------------
H -22.232 eV
===============================
Enthalpy components at T = 963.05 K:
===============================
E_pot -6.743 eV
E_ZPE 0.000 eV
Cv_trans (0->T) 0.124 eV
Cv_rot (0->T) 0.083 eV
Cv_vib (0->T) 0.000 eV
(C_v -> C_p) 0.083 eV
-------------------------------
H -6.453 eV
===============================
Enthalpy components at T = 963.05 K:
===============================
E_pot -14.193 eV
E_ZPE 0.561 eV
Cv_trans (0->T) 0.124 eV
Cv_rot (0->T) 0.124 eV
Cv_vib (0->T) 0.024 eV
(C_v -> C_p) 0.083 eV
-------------------------------
H -13.276 eV
===============================
Enthalpy components at T = 963.05 K:
===============================
E_pot -14.792 eV
E_ZPE 0.000 eV
Cv_trans (0->T) 0.124 eV
Cv_rot (0->T) 0.083 eV
Cv_vib (0->T) 0.000 eV
(C_v -> C_p) 0.083 eV
-------------------------------
H -14.501 eV
===============================
Enthalpy components at T = 1000.00 K:
===============================
E_pot -22.964 eV
E_ZPE 0.307 eV
Cv_trans (0->T) 0.129 eV
Cv_rot (0->T) 0.086 eV
Cv_vib (0->T) 0.144 eV
(C_v -> C_p) 0.086 eV
-------------------------------
H -22.212 eV
===============================
Enthalpy components at T = 1000.00 K:
===============================
E_pot -6.743 eV
E_ZPE 0.000 eV
Cv_trans (0->T) 0.129 eV
Cv_rot (0->T) 0.086 eV
Cv_vib (0->T) 0.000 eV
(C_v -> C_p) 0.086 eV
-------------------------------
H -6.442 eV
===============================
Enthalpy components at T = 1000.00 K:
===============================
E_pot -14.193 eV
E_ZPE 0.561 eV
Cv_trans (0->T) 0.129 eV
Cv_rot (0->T) 0.129 eV
Cv_vib (0->T) 0.027 eV
(C_v -> C_p) 0.086 eV
-------------------------------
H -13.260 eV
===============================
Enthalpy components at T = 1000.00 K:
===============================
E_pot -14.792 eV
E_ZPE 0.000 eV
Cv_trans (0->T) 0.129 eV
Cv_rot (0->T) 0.086 eV
Cv_vib (0->T) 0.000 eV
(C_v -> C_p) 0.086 eV
-------------------------------
H -14.490 eV
===============================
Text(0, 0.5, '$K_{eq}$')
You can see a few things here. One is that at near 298K, the Gibbs free energy is about -75 kJ/mol. This is too negative compared to the experimental standard free energy, which we estimated to be about -29 kJ/mol from the NIST webbook. There could be several reasons for this disagreement, but the most likely one is errors in the exchange-correlation functional. The error in energy has a significant effect on the calculated equilibrium constant, significantly overestimating it.