srDFT_G2/Ref/Molecules/atomization_energies
2019-03-25 22:12:44 +01:00

57 lines
3.3 KiB
Plaintext

val full
BeH 212.50 212.50
C2H2 1685.16 1695.79
C2H4 2348.65 2358.75
C2H6 2971.49 2981.64
CH 350.91 351.60
CH2_1A1 755.71 757.45
CH2_3B1 793.88 797.23
CH3 1282.77 1287.21
CH3Cl 1650.66 1656.17
CH4 1752.56 1757.82
CN 753.39 758.56
CO 1083.14 1087.57
CO2 1625.87 1633.95
CS 715.40 719.47
Cl2 247.16 248.22
ClF 261.80 262.43
ClO 270.00 271.20
F2 162.15 162.31
H2CO 1561.51 1567.43
H2O 973.05 974.94
H2O2 1124.05 1126.34
H2S 766.92 768.72
H3COH 2141.49 2147.84
H3CSH 4016.15 4038.49
HCN 1303.41 1310.97
HCO 1164.33 1169.59
HCl 448.52 449.58
HF 592.09 593.02
HOCl 693.67 695.38
Li2 101.24 101.24
LiF 583.12 583.99
LiH 242.27 242.27
N2 951.59 955.82
N2H4 1827.15 1832.69
NH 346.38 347.02
NH2 761.30 762.95
NH3 1242.94 1245.99
NO 636.75 639.28
Na2 71.55 71.78
NaCl 411.98 412.96
O2 504.36 505.88
OH 447.50 448.30
P2 485.14 489.29
PH2 644.21 645.47
PH3 1010.33 1012.24
S2 431.42 433.94
SO 526.33 528.72
SO2 1086.86 1091.61
Si2 431.42 433.94
Si2H6 2626.11 2631.54
SiH2_1A1 642.99 643.11
SiH2_3B1 557.56 555.72
SiH3 954.30 953.44
SiH4 1358.08 1357.91
SiO 804.83 809.19