srDFT_G2/Big_data/Mixed_core/vdz/data_CC+PBE_ful_vdz

69 lines
1.3 KiB
Plaintext
Raw Normal View History

2019-04-09 14:51:49 +02:00
Be -14.6681730456
BeH -15.2436733126
2019-04-02 12:34:52 +02:00
C -37.8158534001
C2H2 -77.2536825651
C2H4 -78.5059101577
C2H6 -79.7410424368
CH -38.4444285922
CH2_1A1 -39.0944177183
CH2_3B1 -39.108620612
CH3 -39.7918038519
CH3Cl -499.913354805
2019-04-09 15:00:26 +02:00
CH4 -40.4694910055
CN -92.6404320878
CO -113.227175937
CO2 -188.430842403
CS -436.037578842
Cl -459.987371058
Cl2 -920.051091782
ClF -559.715190122
ClO -535.069824591
F -99.6498610963
F2 -199.349431584
H -0.49927840342
H2CO -114.400628017
H2O -76.3563792912
H2O2 -151.413991663
H2S -399.236836958
H3COH -115.611243783
H3CSH -438.504233159
2019-04-02 12:34:52 +02:00
HCN -93.3461993573
HCO -113.751684801
HCl -460.650456332
HF -100.36177463
HOCl -535.732644864
2019-04-09 14:51:49 +02:00
Li -7.4792966986
Li2 -14.9968244036
LiF -107.338162051
LiH -8.066208365
2019-04-02 12:34:52 +02:00
Mg -199.934321462
N -54.545274297
N2 -109.446498175
N2H4 -111.75908567
NH -55.1705547971
NH2 -55.8222055064
NH3 -56.5001901425
NO -129.785471893
2019-04-09 14:51:49 +02:00
Na -162.201162514
Na2 -324.429336822
NaCl -622.335570435
2019-04-02 12:34:52 +02:00
O -75.0038329071
O2 -150.188981159
OH -75.6649212788
P -341.122544585
P2 -682.412346775
PH2 -342.353497031
PH3 -342.987610922
S -397.958959803
S2 -796.062062335
SO -473.130759998
SO2 -548.299886885
Si -289.231361302
Si2 -578.56994727
Si2H6 -582.275150219
2019-04-02 13:36:54 +02:00
SiH2_1A1 -290.460313268
SiH2_3B1 -290.428031282
2019-04-02 12:34:52 +02:00
SiH3 -291.076775109
SiH4 -291.726186439
SiO -364.511671407