srDFT_G2/Big_data/Large_core/vqz/data_CC+PBE_ful_vqz
2019-04-09 16:39:26 +02:00

69 lines
1.3 KiB
Plaintext

Be -14.6425083201
BeH -15.2214593682
C -37.8146896698
C2H2 -77.2698260558
C2H4 -78.5225013812
C2H6 -79.7596665605
CH -38.4479544816
CH2_1A1 -39.1017491371
CH2_3B1 -39.1162698283
CH3 -39.8024710288
CH3Cl -499.93913389
CH4 -40.4814973171
CN -92.65590262
CO -113.258969155
CO2 -188.496975826
CS -436.044905746
Cl -459.998174026
Cl2 -920.087170711
ClF -559.791265738
ClO -535.128648092
F -99.6968585535
F2 -199.453705415
H -0.499945568583
H2CO -114.440395944
H2O -76.4013696757
H2O2 -151.490570217
H2S -399.250113607
H3COH -115.660749803
H3CSH -438.526152292
HCN -93.3663477935
HCO -113.788829768
HCl -460.667628663
HF -100.421469629
HOCl -535.791357857
Li -7.4556012629
Li2 -14.9480497006
LiF -107.371680555
LiH -8.0468411678
Mg -199.917525307
N -54.5558558694
N2 -109.473747596
N2H4 -111.80622299
NH -55.1873967338
NH2 -55.8450383488
NH3 -56.5283217195
NO -129.82942055
Na -162.125990532
Na2 -324.273931219
NaCl -622.279797909
O -75.0320417464
O2 -150.253690951
OH -75.7018949977
P -341.111091555
P2 -682.403634969
PH2 -342.354431719
PH3 -342.99303641
S -397.960397914
S2 -796.080415374
SO -473.187234064
SO2 -548.42383432
Si -289.215752971
Si2 -578.550180906
Si2H6 -582.277155794
SiH2_1A1 -290.454625564
SiH2_3B1 -290.421688068
SiH3 -291.075789058
SiH4 -291.728773467
SiO -364.549914792