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Fix tetrazine geometry
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parent
1fb7172f42
commit
88f3c59c97
@ -1,10 +1,10 @@
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8
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8
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Tetrazine,^1A_g,CC3,aug-cc-pVTZ
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Tetrazine,^1A_g,CC3,aug-cc-pVTZ
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C 0.00000000 0.00000000 0.66705080
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C 0.00000000 0.00000000 1.26054332
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C 0.00000000 0.00000000 -0.66705080
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C 0.00000000 0.00000000 -1.26054332
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N 0.00000000 0.63194945 0.34996078
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N 0.00000000 1.19421138 0.66133002
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N 0.00000000 -0.63194945 0.34996078
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N 0.00000000 -1.19421138 0.66133002
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N 0.00000000 0.63194945 -0.34996078
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N 0.00000000 1.19421138 -0.66133002
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N 0.00000000 -0.63194945 -0.34996078
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N 0.00000000 -1.19421138 -0.66133002
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H 0.00000000 0.00000000 1.23730854
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H 0.00000000 0.00000000 2.33817427
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H 0.00000000 0.00000000 -1.23730854
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H 0.00000000 0.00000000 -2.33817427
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