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Fix tetrazine geometry

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This commit is contained in:
Mickaël Véril 2020-09-29 12:54:51 +02:00
parent 1fb7172f42
commit 88f3c59c97
1 changed files with 8 additions and 8 deletions
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16
static/data/structures/QUEST2/tetrazine.xyz
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@ -1,10 +1,10 @@
8
Tetrazine,^1A_g,CC3,aug-cc-pVTZ
C 0.00000000 0.00000000 0.66705080
C 0.00000000 0.00000000 -0.66705080
N 0.00000000 0.63194945 0.34996078
N 0.00000000 -0.63194945 0.34996078
N 0.00000000 0.63194945 -0.34996078
N 0.00000000 -0.63194945 -0.34996078
H 0.00000000 0.00000000 1.23730854
H 0.00000000 0.00000000 -1.23730854
C 0.00000000 0.00000000 1.26054332
C 0.00000000 0.00000000 -1.26054332
N 0.00000000 1.19421138 0.66133002
N 0.00000000 -1.19421138 0.66133002
N 0.00000000 1.19421138 -0.66133002
N 0.00000000 -1.19421138 -0.66133002
H 0.00000000 0.00000000 2.33817427
H 0.00000000 0.00000000 -2.33817427