srDFT_G2/Big_data/Large_core/vdz/data_CC+PBE_val_vdz
2019-03-28 15:10:08 +01:00

69 lines
1.3 KiB
Plaintext

Be -14.6541921394
BeH -15.2292731369
C -37.7757651496
C2H2 -77.1758679532
C2H4 -78.428323527
C2H6 -79.6637996171
CH -38.4051152543
CH2_1A1 -39.0555383975
CH2_3B1 -39.0693215077
CH3 -39.7530189089
CH3Cl -499.542753959
CH4 -40.4309814179
CN -92.560705507
CO -113.146526768
CO2 -188.309366896
CS -435.675026159
Cl -459.654858019
Cl2 -919.386624511
ClF -559.341500365
ClO -534.695961415
F -99.6078818509
F2 -199.265939333
H -0.49927840342
H2CO -114.320577914
H2O -76.3151433077
H2O2 -151.33130931
H2S -398.914357262
H3COH -115.531515605
H3CSH -438.142999213
HCN -93.2666626058
HCO -113.671366935
HCl -460.318663774
HF -100.32026148
HOCl -535.359284328
Li -7.46548975778
Li2 -14.9679940884
LiF -107.281539453
LiH -8.0517463677
Mg -199.902108035
N -54.5026215
N2 -109.365262933
N2H4 -111.678653256
NH -55.1291691371
NH2 -55.781617533
NH3 -56.4600254032
NO -129.703403381
Na -162.10277358
Na2 -324.230468886
NaCl -621.90568321
O -74.9612424273
O2 -150.105842245
OH -75.623249912
P -340.807100209
P2 -681.783544583
PH2 -342.03957117
PH3 -342.674309216
S -397.635012362
S2 -795.415505164
SO -472.766361685
SO2 -547.895789242
Si -288.924775313
Si2 -577.957798579
Si2H6 -581.665435081
SiH2_1A1 -290.155712711
SiH2_3B1 -290.123388553
SiH3 -290.771528374
SiH4 -291.421421968
SiO -364.164148528