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add geometries

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This commit is contained in:
Antoine Marie 2024-09-02 11:35:39 +02:00
parent 0283032a52
commit b34cf765d8
57 changed files with 317 additions and 0 deletions
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mol/CC3_AVTZ/Ar.xyz Normal file
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Ar 0.0000 0.0000 0.0000

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mol/CC3_AVTZ/B2.xyz Normal file
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B 0.0000 0.0000 0.0000
B 0.0000 0.0000 1.3930

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mol/CC3_AVTZ/B2H6.xyz Normal file
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B 1.7529 0.0000 0.0000
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H -0.5706 0.0000 -1.0380
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H 2.3235 0.0000 -1.0380
H 2.3235 0.0000 1.0380

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mol/CC3_AVTZ/BF.xyz Normal file
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mol/CC3_AVTZ/BH3.xyz Normal file
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H 0.0000 0.0000 0.0000
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mol/CC3_AVTZ/BN.xyz Normal file
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B 0.0000 0.0000 0.0000
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mol/CC3_AVTZ/BeO.xyz Normal file
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Be 0.0000 0.0000 0.0000
O 0.0000 0.0000 1.3621

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mol/CC3_AVTZ/C2.xyz Normal file
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Carbon dimer,^1\Sigma_g^+,CC3,aug-cc-pVTZ
C 0.00000000 0.00000000 0.62402126
C 0.00000000 0.00000000 -0.62402126

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mol/CC3_AVTZ/C2H2.xyz Normal file
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C 0.0000 0.0000 0.6035
C 0.0000 0.0000 -0.6035
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mol/CC3_AVTZ/C2H3Cl.xyz Normal file
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C 0.0000 0.0000 0.0000
C 1.3276 0.0000 0.0000
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H -0.5682 -0.9161 0.0000
H 1.9217 0.8975 0.0000
Cl 2.2734 -1.4517 0.0000

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mol/CC3_AVTZ/C2H3F.xyz Normal file
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C 0.0000 0.0000 0.0000
C 1.3240 0.0000 0.0000
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mol/CC3_AVTZ/C2H4.xyz Normal file
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mol/CC3_AVTZ/C2H4O.xyz Normal file
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C -0.0012 0.0000 0.4610
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mol/CC3_AVTZ/C2H6O.xyz Normal file
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mol/CC3_AVTZ/C3H6.xyz Normal file
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C 0.8869 0.0000 0.0000
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mol/CC3_AVTZ/C3H8.xyz Normal file
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H 1.4930 -1.2972 -0.8818

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mol/CC3_AVTZ/C4.xyz Normal file
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C 0.0000 0.0000 0.0000
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C 1.2335 -0.7546 0.0000

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mol/CC3_AVTZ/CH2O.xyz Normal file
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C 0.0000 0.0000 -0.6030
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mol/CC3_AVTZ/CH2O2.xyz Normal file
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mol/CC3_AVTZ/CH3F.xyz Normal file
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F 0.00000 0.00000 0.00000
C 1.38680 0.00000 0.00000
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mol/CC3_AVTZ/CH3OH.xyz Normal file
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H 0.0000 0.0000 0.0000
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mol/CC3_AVTZ/CH4.xyz Normal file
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C 0.0000 0.0000 0.0000
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mol/CC3_AVTZ/CO.xyz Normal file
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C 0.0000 0.0000 0.0000
O 0.0000 0.0000 1.1335

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mol/CC3_AVTZ/CO2.xyz Normal file
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O -1.1652 0.0000 0.0000
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mol/CC3_AVTZ/CS.xyz Normal file
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C 0.0000 0.0000 0.0000
S 0.0000 0.0000 1.5485

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mol/CC3_AVTZ/F2.xyz Normal file
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F 0.0000 0.0000 0.0000
F 0.0000 0.0000 1.4137

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mol/CC3_AVTZ/H2.xyz Normal file
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H 0.0000 0.0000 0.0000
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mol/CC3_AVTZ/H2NNH2.xyz Normal file
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N 0.0000 0.0000 0.0000
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mol/CC3_AVTZ/H2O.xyz Normal file
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mol/CC3_AVTZ/H2S.xyz Normal file
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mol/CC3_AVTZ/HCN.xyz Normal file
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mol/CC3_AVTZ/HCl.xyz Normal file
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H 0.0000 0.0000 0.0000
Cl 0.0000 0.0000 1.2751

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mol/CC3_AVTZ/HF.xyz Normal file
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H 0.0000 0.0000 0.0000
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mol/CC3_AVTZ/HN3.xyz Normal file
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H 0.0000 0.0000 0.0000
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mol/CC3_AVTZ/HNO.xyz Normal file
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O 0.11165478 0.00000000 1.14017824
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mol/CC3_AVTZ/HOOH.xyz Normal file
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H 0.0000 0.0000 0.0000
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mol/CC3_AVTZ/He.xyz Normal file
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He 0.0000 0.0000 0.0000

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mol/CC3_AVTZ/KH.xyz Normal file
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H 2.1695 0.0000 0.0000
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mol/CC3_AVTZ/Li2.xyz Normal file
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Li 0.0000 0.0000 0.0000
Li 0.0000 0.0000 2.6600

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mol/CC3_AVTZ/LiCl.xyz Normal file
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Li 0.0000 0.0000 0.0000
Cl 0.0000 0.0000 2.0265

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mol/CC3_AVTZ/LiF.xyz Normal file
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Li 0.0000 0.0000 0.0000
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mol/CC3_AVTZ/LiH.xyz Normal file
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Li 0.0000 0.0000 0.0000
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mol/CC3_AVTZ/MgF2.xyz Normal file
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mol/CC3_AVTZ/MgO.xyz Normal file
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Mg 0.0000 0.0000 0.0000
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mol/CC3_AVTZ/N2.xyz Normal file
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N 0.0000 0.0000 0.0000
N 0.0000 0.0000 1.1007

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mol/CC3_AVTZ/NH3.xyz Normal file
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N 0.0000 0.0000 0.0000
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mol/CC3_AVTZ/Na2.xyz Normal file
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Na 0.0000 0.0000 0.0000
Na 0.0000 0.0000 3.0557

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mol/CC3_AVTZ/NaCl.xyz Normal file
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Na 0.0000 0.0000 0.0000
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mol/CC3_AVTZ/Ne.xyz Normal file
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Ne 0.0000 0.0000 0.0000

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mol/CC3_AVTZ/O3.xyz Normal file
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mol/CC3_AVTZ/OCS.xyz Normal file
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mol/CC3_AVTZ/P2.xyz Normal file
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mol/CC3_AVTZ/PH3.xyz Normal file
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P 0.0000 0.0000 0.0000
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mol/CC3_AVTZ/PN.xyz Normal file
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P 0.0000 0.0000 0.0000
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mol/CC3_AVTZ/SH2.xyz Normal file
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S 0.0000 0.0000 0.0000
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mol/CC3_AVTZ/SO2.xyz Normal file
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O 0.0000 0.0000 0.0000
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mol/CC3_AVTZ/SiH4.xyz Normal file
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Si 0.0000 0.0000 0.0000
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H -0.4936 -0.6980 1.2090