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https://github.com/pfloos/quack
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12 lines
648 B
Plaintext
12 lines
648 B
Plaintext
10
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Cyclopentadienethione,^1A_1,CC3,aug-cc-pVTZ
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C 0.00000000 0.00000000 0.28955986
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C 0.00000000 1.18215089 -0.59082034
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C 0.00000000 -1.18215089 -0.59082034
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C 0.00000000 0.74411969 -1.86472487
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C 0.00000000 -0.74411969 -1.86472487
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S 0.00000000 0.00000000 1.92262669
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H 0.00000000 2.19382547 -0.22612803
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H 0.00000000 -2.19382547 -0.22612803
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H 0.00000000 1.34987932 -2.75652754
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H 0.00000000 -1.34987932 -2.75652754 |