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srDFT_G2/Ref/Molecules
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Emmanuel Giner bf63ae8528 added the g09_zmat_to_qp_create.py
2019-03-26 14:03:27 +01:00
..
g09
VDZ and VTZ
2019-03-26 11:00:25 +01:00
atomization_energies
added all z matrix format
2019-03-25 22:12:44 +01:00
BeH.xyz
added all z matrix format
2019-03-25 22:12:44 +01:00
C2H2.xyz
added all z matrix format
2019-03-25 22:12:44 +01:00
C2H4.xyz
added all z matrix format
2019-03-25 22:12:44 +01:00
C2H6.xyz
added all z matrix format
2019-03-25 22:12:44 +01:00
CH2_1A1.xyz
added all z matrix format
2019-03-25 22:12:44 +01:00
CH2_3B1.xyz
added all z matrix format
2019-03-25 22:12:44 +01:00
CH3.xyz
added all z matrix format
2019-03-25 22:12:44 +01:00
CH3Cl.xyz
added all z matrix format
2019-03-25 22:12:44 +01:00
CH3SH.xyz
added all z matrix format
2019-03-25 22:12:44 +01:00
CH4.xyz
added all z matrix format
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CH4O.xyz
added all z matrix format
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CH.xyz
added all z matrix format
2019-03-25 22:12:44 +01:00
Cl2.xyz
added all z matrix format
2019-03-25 22:12:44 +01:00
ClF.xyz
added all z matrix format
2019-03-25 22:12:44 +01:00
ClO.xyz
added all z matrix format
2019-03-25 22:12:44 +01:00
CN.xyz
added all z matrix format
2019-03-25 22:12:44 +01:00
CO2.xyz
added all z matrix format
2019-03-25 22:12:44 +01:00
CO.xyz
added all z matrix format
2019-03-25 22:12:44 +01:00
CS.xyz
added all z matrix format
2019-03-25 22:12:44 +01:00
F2.xyz
added all z matrix format
2019-03-25 22:12:44 +01:00
g09_zmat_to_qp_create.py
added the g09_zmat_to_qp_create.py
2019-03-26 14:03:27 +01:00
H2CO.xyz
added all z matrix format
2019-03-25 22:12:44 +01:00
H2O2.xyz
added all z matrix format
2019-03-25 22:12:44 +01:00
H2O.xyz
added all z matrix format
2019-03-25 22:12:44 +01:00
H2S.xyz
added all z matrix format
2019-03-25 22:12:44 +01:00
H3COH.xyz
added all z matrix format
2019-03-25 22:12:44 +01:00
H3CSH.xyz
added all z matrix format
2019-03-25 22:12:44 +01:00
HCl.xyz
added all z matrix format
2019-03-25 22:12:44 +01:00
HCN.xyz
added all z matrix format
2019-03-25 22:12:44 +01:00
HCO.xyz
added all z matrix format
2019-03-25 22:12:44 +01:00
HF.xyz
added all z matrix format
2019-03-25 22:12:44 +01:00
HOCl.xyz
added all z matrix format
2019-03-25 22:12:44 +01:00
Li2.xyz
added all z matrix format
2019-03-25 22:12:44 +01:00
LiF.xyz
added all z matrix format
2019-03-25 22:12:44 +01:00
LiH.xyz
added all z matrix format
2019-03-25 22:12:44 +01:00
list_molecules
added atoms
2019-03-25 22:17:20 +01:00
N2.xyz
added all z matrix format
2019-03-25 22:12:44 +01:00
N2H4.xyz
added all z matrix format
2019-03-25 22:12:44 +01:00
Na2.xyz
added all z matrix format
2019-03-25 22:12:44 +01:00
NaCl.xyz
added all z matrix format
2019-03-25 22:12:44 +01:00
NH2.xyz
added all z matrix format
2019-03-25 22:12:44 +01:00
NH3.xyz
added all z matrix format
2019-03-25 22:12:44 +01:00
NH.xyz
added all z matrix format
2019-03-25 22:12:44 +01:00
NO.xyz
added all z matrix format
2019-03-25 22:12:44 +01:00
O2.xyz
added all z matrix format
2019-03-25 22:12:44 +01:00
OH.xyz
added all z matrix format
2019-03-25 22:12:44 +01:00
P2.xyz
added all z matrix format
2019-03-25 22:12:44 +01:00
PH2.xyz
added all z matrix format
2019-03-25 22:12:44 +01:00
PH3.xyz
added all z matrix format
2019-03-25 22:12:44 +01:00
S2.xyz
added all z matrix format
2019-03-25 22:12:44 +01:00
Si2.xyz
added all z matrix format
2019-03-25 22:12:44 +01:00
Si2H6.xyz
added all z matrix format
2019-03-25 22:12:44 +01:00
SiH2_1A1.xyz
added all z matrix format
2019-03-25 22:12:44 +01:00
SiH2_3B1.xyz
added all z matrix format
2019-03-25 22:12:44 +01:00
SiH3.xyz
added all z matrix format
2019-03-25 22:12:44 +01:00
SiH4.xyz
added all z matrix format
2019-03-25 22:12:44 +01:00
SiO.xyz
added all z matrix format
2019-03-25 22:12:44 +01:00
SO2.xyz
added all z matrix format
2019-03-25 22:12:44 +01:00
SO.xyz
added all z matrix format
2019-03-25 22:12:44 +01:00