srDFT_G2/Data/data_very_last/G2_CIPSI_VTZ_LDA.dat
2019-03-21 22:26:53 +01:00

68 lines
1.3 KiB
Plaintext

Be -14.6566482432
BeH -15.2363956242
C -37.8209691195
C2H2 -77.2738317655
C2H4 -78.5264858272
C2H6 -79.7643434962
CH -38.4523586662
CH2_1A1 -39.1053988229
CH2_3B1 -39.1190289087
CH3 -39.8046546091
CH3Cl -499.882288463
CH4 -40.4835535808
CN -92.6611906884
CO -113.257863809
CO2 -188.489142796
CS -435.999228769
Cl -459.944121698
Cl2 -919.975561737
ClF -559.722691404
ClO -535.067659825
F -99.6873563717
F2 -199.433868614
H -0.49980981
H2CO -114.4371946
H2O -76.3944142522
H2O2 -151.479342607
H2S -399.199139336
H3COH -115.655758216
H3CSH -438.475514001
HCN -93.3688423926
HCO -113.784794377
HCl -460.611619679
HF -100.40880113
HOCl -535.729470221
Li -7.4712374899
Li2 -14.9814900748
LiF -107.375369303
LiH -8.0633183126
N -54.5594919806
N2 -109.474597126
N2H4 -111.798413951
NH -55.1888963781
NH2 -55.8447029971
NH3 -56.5264990405
NO -129.826155752
Na -162.10420305
Na2 -324.23596499
NaCl -622.200966324
O -75.0299455567
O2 -150.246474012
OH -75.6972200122
P -341.067433221
P2 -682.313788823
PH2 -342.30659377
PH3 -342.94325669
S -397.913817293
S2 -795.987900794
SO -473.131440259
SO2 -548.353933483
Si -289.168548304
Si2 -578.450132336
Si2H6 -582.17135007
SiH2_1A1 -290.408522017
SiH2_3B1 -290.374951508
SiH3 -291.023458239
SiH4 -291.675256531
SiO -364.493624732