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2T geometry

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This commit is contained in:
Pierre-Francois Loos 2022-11-29 14:50:23 +01:00
parent 0b56f97398
commit f549c62d5c
1 changed files with 24 additions and 0 deletions
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24
mol/2T.xyz Normal file
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2T B3LYP/cc-pvdz geometry
N 0.000000 0.009080 0.000000
C 1.224802 0.716230 0.000000
C -1.224802 0.716230 0.000000
C 2.437473 -0.010534 0.000000
C -2.437473 -0.010534 0.000000
H 3.363630 0.562441 0.000000
H -3.363630 0.562441 0.000000
C 1.201735 2.129808 0.000000
C -1.201735 2.129808 0.000000
H 2.161023 2.645400 0.000000
H -2.161023 2.645400 0.000000
C 0.000000 2.821547 0.000000
H 0.000000 3.914218 0.000000
C 0.000000 -1.405179 0.000000
C 2.435666 -1.397141 0.000000
C -2.435666 -1.397141 0.000000
H 3.381943 -1.943483 0.000000
H -3.381943 -1.943483 0.000000
C 1.235729 -2.091996 0.000000
C -1.235729 -2.091996 0.000000
H 1.202592 -3.180558 0.000000
H -1.202592 -3.180558 0.000000