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https://github.com/pfloos/quack
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7 lines
341 B
Plaintext
7 lines
341 B
Plaintext
5
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Difluorodiazirine,^1A_1,CC3,aug-cc-pVTZ
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C 0.00000000 0.00000000 -0.08087430
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F 0.00000000 1.09051409 -0.83454859
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F 0.00000000 -1.09051409 -0.83454859
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N 0.63703539 0.00000000 1.16718935
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N -0.63703539 0.00000000 1.16718935 |