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QUESTDB_website/static/data/structures/QUEST3/tetrazine.xyz

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2020-08-30 17:36:26 +02:00
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^1A_g,CC3,aug-CC-pVTZ
C 0.00000000 0.00000000 1.26054332
C 0.00000000 0.00000000 -1.26054332
N 1.19421138 0.00000000 0.66133002
N -1.19421138 0.00000000 0.66133002
N 1.19421138 0.00000000 -0.66133002
N -1.19421138 0.00000000 -0.66133002
H 0.00000000 0.00000000 2.33817427
H 0.00000000 0.00000000 -2.33817427