srDFT_G2/Big_data/vdz/data_CC+LDA_ful_vdz
2019-03-27 12:32:10 +01:00

69 lines
1.3 KiB
Plaintext

Be -14.6579722059
BeH -15.2333775837
C -37.8199644218
C2H2 -77.2536034648
C2H4 -78.5063388768
C2H6 -79.7420475112
CH -38.4469477581
CH2_1A1 -39.0957974576
CH2_3B1 -39.1111682586
CH3 -39.7931657917
CH3Cl -499.848610192
CH4 -40.4701938959
CN -92.6383412936
CO -113.219990032
CO2 -188.414953203
CS -435.979479227
Cl -459.923990294
Cl2 -919.920802819
ClF -559.638071765
ClO -534.99896492
F -99.6401033297
F2 -199.326292716
H -0.49927840342
H2CO -114.393359656
H2O -76.3495228696
H2O2 -151.400630931
H2S -399.179266256
H3COH -115.60443958
H3CSH -438.446712252
HCN -93.3427418007
HCO -113.745130228
HCl -460.585661739
HF -100.349637421
HOCl -535.660737039
Li -7.46887960038
Li2 -14.9753845259
LiF -107.315615129
LiH -8.0563323221
Mg -199.894358767
N -54.5486101657
N2 -109.439416962
N2H4 -111.753525346
NH -55.171320476
NH2 -55.8210126465
NH3 -56.4976254753
NO -129.77628011
Na -162.100445368
Na2 -324.22622859
NaCl -622.171563545
O -75.0012773026
O2 -150.177725434
OH -75.6599267096
P -341.073399372
P2 -682.307856357
PH2 -342.302904125
PH3 -342.936477625
S -397.903573527
S2 -795.946851978
SO -473.066976568
SO2 -548.225397742
Si -289.186543405
Si2 -578.477954327
Si2H6 -582.183474712
SiH2_1A1 nan
SiH2_3B1 nan
SiH3 -291.031621264
SiH4 -291.680851173
SiO -364.458391562