mirror of
https://github.com/pfloos/quack
synced 2024-11-14 18:13:59 +01:00
12 lines
642 B
Plaintext
12 lines
642 B
Plaintext
10
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Cyclopentadienone,^1A_1,CC3,aug-cc-pVTZ
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C 0.00000000 0.00000000 0.76853878
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C 0.00000000 1.19974276 -0.13448057
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C 0.00000000 -1.19974276 -0.13448057
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C 0.00000000 0.74909075 -1.39624830
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C 0.00000000 -0.74909075 -1.39624830
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O 0.00000000 0.00000000 1.98144505
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H 0.00000000 2.21416694 0.22305399
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H 0.00000000 -2.21416694 0.22305399
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H 0.00000000 1.34284493 -2.29584273
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H 0.00000000 -1.34284493 -2.29584273 |