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https://github.com/pfloos/quack
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15 lines
681 B
Plaintext
15 lines
681 B
Plaintext
5
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Diazomethane,^1A_1,CC3,aug-cc-pVTZ
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C 0.00000000 0.00000000 -1.22149978
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N 0.00000000 0.00000000 0.07650786
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N 0.00000000 0.00000000 1.21670126
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H 0.00000000 0.95185857 -1.71597520
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H 0.00000000 -0.95185857 -1.71597520
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5
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Diazomethane,^1A^\prime,CC3,aug-cc-pVTZ
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C 0.95360965 0.00000000 -0.54711349
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N -0.00922733 0.00000000 0.44843717
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N -1.19172700 0.00000000 0.28594082
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H 1.98060759 0.00000000 -0.23482722
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H 0.63562410 0.00000000 -1.57896028 |