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

69 lines
1.3 KiB
Plaintext

Be -14.641554176
BeH -15.2206306349
C -37.8120556572
C2H2 -77.2645132836
C2H4 -78.5170444615
C2H6 -79.7543383041
CH -38.4453161742
CH2_1A1 -39.0991049763
CH2_3B1 -39.1135635261
CH3 -39.7997592401
CH3Cl -499.865577237
CH4 -40.4788357257
CN -92.6493321793
CO -113.250907674
CO2 -188.483726101
CS -435.976957167
Cl -459.927370641
Cl2 -919.945492944
ClF -559.713262329
ClO -535.052534009
F -99.6897806612
F2 -199.439403821
H -0.499945568583
H2CO -114.432411761
H2O -76.3962489657
H2O2 -151.48027065
H2S -399.184867929
H3COH -115.652916854
H3CSH -438.458267
HCN -93.3597730217
HCO -113.780853936
HCl -460.596693114
HF -100.414424453
HOCl -535.715316054
Li -7.4558577511
Li2 -14.9483751544
LiF -107.365031524
LiH -8.0470652441
Mg -199.874578155
N -54.5520744886
N2 -109.465831839
N2H4 -111.798645747
NH -55.1836172892
NH2 -55.8412546808
NH3 -56.5245371257
NO -129.820281734
Na -162.091348995
Na2 -324.203210634
NaCl -622.174078128
O -75.0269460083
O2 -150.243421257
OH -75.6967816327
P -341.051275938
P2 -682.283865782
PH2 -342.29431327
PH3 -342.93274378
S -397.895429316
S2 -795.950300992
SO -473.116964771
SO2 -548.348078891
Si -289.161752541
Si2 -578.441958188
Si2H6 -582.166573817
SiH2_1A1 -290.398427723
SiH2_3B1 -290.365368097
SiH3 -291.020646571
SiH4 -291.673261662
SiO -364.49029006