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https://github.com/pfloos/quack
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9 lines
461 B
Plaintext
9 lines
461 B
Plaintext
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7
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Acetaldehyde,^1A^\prime,CC3,aug-cc-pVTZ
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C -0.00124094 0.00000000 0.46104598
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C -0.93054640 0.00000000 -0.71424991
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O 1.20624568 0.00000000 0.38083840
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H -0.49162964 0.00000000 1.44957198
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H -1.57671241 0.87868017 -0.66257994
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H -1.57671241 -0.87868017 -0.66257994
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H -0.37065389 0.00000000 -1.64609256
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