1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
|
"""The following contains a database of small molecules
Data for the G2/97 database are from
Raghavachari, Redfern, and Pople, J. Chem. Phys. Vol. 106, 1063 (1997).
See http://www.cse.anl.gov/Catalysis_and_Energy_Conversion/
Computational_Thermochemistry.shtml for the original files.
All numbers are experimental values, except for coordinates, which are
MP2(full)/6-31G(d) optimized geometries
(from http://www.cse.anl.gov/OldCHMwebsiteContent/compmat/G2-97.htm)
Atomic species:
ref: Curtiss et al. JCP 106, 1063 (1997).
'Enthalpy' is the experimental enthalpies of formation at 0K
'thermal correction' is the thermal corrections H(298)-H(0)
Molecular species:
ref: Staroverov et al. JCP 119, 12129 (2003)
'Enthalpy' is the experimental enthalpies of formation at 298K
'ZPE' is the zero-point energies
'thermal correction' is the thermal enthalpy corrections H(298K) - H_exp(0K)
ZPE and thermal corrections are estimated from B3LYP geometries and vibrations.
Experimental ionization potentials are from http://srdata.nist.gov/cccbdb/.
For details about G2-1 and G2-2 sets see doi:10.1063/1.477422.
"""
from ase.data.g2_1 import atom_names as atom_names_g2_1
from ase.data.g2_1 import data as data_g2_1
from ase.data.g2_1 import get_atomization_energy, get_ionization_energy
from ase.data.g2_1 import molecule_names as molecule_names_g2_1
from ase.data.g2_2 import atom_names as atom_names_g2_2
from ase.data.g2_2 import data as data_g2_2
from ase.data.g2_2 import molecule_names as molecule_names_g2_2
__all__ = ['data', 'molecule_names', 'atom_names', 'get_ionization_energy',
'get_atomization_energy']
data = data_g2_1.copy()
data.update(data_g2_2)
atom_names = []
for a in atom_names_g2_1 + atom_names_g2_2:
if a not in atom_names:
atom_names.append(a)
molecule_names = molecule_names_g2_1 + molecule_names_g2_2
|
