Coverage for /builds/kinetik161/ase/ase/data/g2.py: 100.00%

1"""The following contains a database of small molecules 

2 

3Data for the G2/97 database are from 

4Raghavachari, Redfern, and Pople, J. Chem. Phys. Vol. 106, 1063 (1997). 

5See http://www.cse.anl.gov/Catalysis_and_Energy_Conversion/ 

6Computational_Thermochemistry.shtml for the original files. 

7 

8All numbers are experimental values, except for coordinates, which are 

9MP2(full)/6-31G(d) optimized geometries 

10(from http://www.cse.anl.gov/OldCHMwebsiteContent/compmat/G2-97.htm) 

11 

12Atomic species: 

13ref: Curtiss et al. JCP 106, 1063 (1997). 

14'Enthalpy' is the experimental enthalpies of formation at 0K 

15'thermal correction' is the thermal corrections H(298)-H(0) 

16 

17Molecular species: 

18ref: Staroverov et al. JCP 119, 12129 (2003) 

19'Enthalpy' is the experimental enthalpies of formation at 298K 

20'ZPE' is the zero-point energies 

21'thermal correction' is the thermal enthalpy corrections H(298K) - H_exp(0K) 

22ZPE and thermal corrections are estimated from B3LYP geometries and vibrations. 

23 

24Experimental ionization potentials are from http://srdata.nist.gov/cccbdb/. 

25 

26For details about G2-1 and G2-2 sets see doi:10.1063/1.477422. 

27""" 

28 

29from ase.data.g2_1 import atom_names as atom_names_g2_1 

30from ase.data.g2_1 import data as data_g2_1 

31from ase.data.g2_1 import get_atomization_energy, get_ionization_energy 

32from ase.data.g2_1 import molecule_names as molecule_names_g2_1 

33from ase.data.g2_2 import atom_names as atom_names_g2_2 

34from ase.data.g2_2 import data as data_g2_2 

35from ase.data.g2_2 import molecule_names as molecule_names_g2_2 

36 

37__all__ = ['data', 'molecule_names', 'atom_names', 'get_ionization_energy', 

38 'get_atomization_energy'] 

39 

40data = data_g2_1.copy() 

41data.update(data_g2_2) 

42 

43atom_names = [] 

44for a in atom_names_g2_1 + atom_names_g2_2: 

45 if a not in atom_names: 

46 atom_names.append(a) 

47molecule_names = molecule_names_g2_1 + molecule_names_g2_2