Coverage for gpaw/data/g2_1_ref.py: 100%

1# flake8: noqa 

2# atomization energies in kcal / mol (= 43.364 meV) 

3# All values evaluated with PBE xc-orbitals and densities at 

4# experimental geometries. Zero-point vibration has been removed 

5# from experimental energies (from [1]). 

6atomization = { 

7# Molec expt LSD PBE RPBE BLYP 

8'H2' : ( 109.5, 113.2, 104.6, 105.5, 109.4), 

9'LiH' : ( 57.8, 61.0, 53.5, 53.4, 58.1), 

10'CH4' : ( 419.3, 462.3, 419.8, 410.6, 416.6), 

11'NH3' : ( 297.4, 337.3, 301.7, 293.2, 301.4), 

12'OH' : ( 106.4, 124.1, 109.8, 106.3, 109.6), 

13'H2O' : ( 232.2, 266.5, 234.2, 226.6, 232.5), 

14'HF' : ( 140.8, 162.2, 142.0, 137.5, 141.0), 

15'Li2' : ( 24.4, 23.9, 19.9, 20.2, 20.5), 

16'LiF' : ( 138.9, 156.1, 138.6, 132.9, 140.1), 

17'Be2' : ( 3.0, 12.8, 9.8, 7.9, 6.1), 

18'C2H2': ( 405.4, 460.3, 414.9, 400.4, 405.3), 

19'C2H4': ( 562.6, 632.6, 571.5, 554.5, 560.7), 

20'HCN' : ( 311.9, 361.0, 326.1, 313.6, 320.3), 

21'CO' : ( 259.3, 299.1, 268.8, 257.9, 261.8), 

22'N2' : ( 228.5, 267.4, 243.2, 232.7, 239.8), 

23'NO' : ( 152.9, 198.7, 171.9, 161.6, 166.0), 

24'O2' : ( 120.5, 175.0, 143.7, 133.3, 135.3), 

25'F2' : ( 38.5, 78.2, 53.4, 45.6, 49.4), 

26'P2' : ( 117.3, 143.8, 121.1, 114.1, 121.0), 

27'Cl2' : ( 58.0, 83.0, 65.1, 58.9, 57.2) 

28} 

29 

30# exchange-only atomization energies in kcal / mol (= 43.364 meV) 

31# All values evaluated with PBE xc-orbitals and densities at 

32# experimental geometries. (from [1]). 

33ex_atomization = { 

34# Molec exact LSD PBE RPBE BLYP 

35'H2' : ( 84.0, 81.5, 84.8, 85.8, 85.4), 

36'LiH' : ( 33.9, 33.6, 36.9, 36.8, 36.2), 

37'CH4' : ( 327.2, 369.9, 336.0, 326.9, 331.2), 

38'NH3' : ( 199.5, 255.0, 227.4, 218.9, 222.6), 

39'OH' : ( 67.3, 96.2, 84.5, 80.9, 82.7), 

40'H2O' : ( 154.6, 212.9, 183.9, 176.4, 180.5), 

41'HF' : ( 96.1, 136.1, 117.1, 112.6, 115.4), 

42'Li2' : ( 3.5, 6.5, 6.4, 6.7, 3.9), 

43'LiF' : ( 86.8, 129.7, 116.5, 110.8, 113.6), 

44'Be2' : ( -11.0, 9.4, 3.1, 1.2, 1.6), 

45'C2H2': ( 290.6, 382.7, 333.0, 318.5, 325.5), 

46'C2H4': ( 423.9, 517.7, 456.5, 439.6, 447.4), 

47'HCN' : ( 194.5, 294.0, 256.1, 243.5, 249.1), 

48'CO' : ( 169.2, 261.9, 224.0, 213.1, 218.7), 

49'N2' : ( 110.2, 211.4, 184.1, 173.6, 177.6), 

50'NO' : ( 45.6, 156.9, 122.8, 112.5, 117.0), 

51'O2' : ( 24.9, 147.5, 104.4, 94.1, 99.3), 

52'F2' : ( -43.3, 64.0, 32.5, 24.7, 28.8), 

53'P2' : ( 31.8, 98.4, 73.1, 66.1, 70.1), 

54'Cl2' : ( 15.5, 68.2, 39.8, 33.7, 37.0) 

55} 

56 

57 

58 

59# Experimental, and calculated bindinglengths of 16 diatomic molecules 

60# of the G2-1 test set. In Angstroms. 

61# Data from reference [3]. 

62diatomic = { 

63#System Expt. PBEVASP PBEG03 PBE0VASP PBE0G03 

64'BeH': (1.343, 1.354, 1.353, 1.350, 1.348), 

65'CH' : (1.120, 1.136, 1.136, 1.124, 1.124), 

66'Cl2': (1.988, 1.999, 2.004, 1.973, 1.978), 

67'ClF': (1.628, 1.648, 1.650, 1.614, 1.617), 

68'ClO': (1.570, 1.576, 1.577, 1.554, 1.555), 

69'CN' : (1.172, 1.173, 1.174, 1.159, 1.159), 

70'CO' : (1.128, 1.136, 1.135, 1.122, 1.122), 

71'F2' : (1.412, 1.414, 1.413, 1.377, 1.376), 

72'FH' : (0.917, 0.932, 0.930, 0.919, 0.918), 

73'HCl': (1.275, 1.287, 1.288, 1.276, 1.278), 

74'Li2': (2.673, 2.728, 2.728, 2.727, 2.727), 

75'LiF': (1.564, 1.583, 1.575, 1.571, 1.561), 

76'LiH': (1.595, 1.604, 1.604, 1.602, 1.597), 

77'N2' : (1.098, 1.103, 1.102, 1.089, 1.089), 

78'O2' : (1.208, 1.218, 1.218, 1.193, 1.192), 

79'Na2': (3.079, 3.087, 3.076, 3.086, 3.086), 

80}