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QUESTDB_website/static/data/structures/QUEST1/streptocyanine-c1.xyz

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2020-08-26 18:48:34 +02:00
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^1A_1,CC3,aug-cc-pVTZ
C 0.00000000 0.00000000 0.42592856
N 0.00000000 1.16113896 -0.17770068
N 0.00000000 -1.16113896 -0.17770068
H 0.00000000 0.00000000 1.50517557
H 0.00000000 1.25403524 -1.18203359
H 0.00000000 -1.25403524 -1.18203359
H 0.00000000 2.00776527 0.36724478
H 0.00000000 -2.00776527 0.36724478