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24 lines
1.3 KiB
Plaintext
24 lines
1.3 KiB
Plaintext
22
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$\beta$-Dipeptide,^1A^\prime,MP2,6-31G*
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C 3.48684409 -2.41742048 0.00000000
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C 2.73776371 -1.10041570 0.00000000
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C 0.55407885 0.01027835 0.00000000
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C -0.91451896 -0.37982467 0.00000000
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C -1.81529643 0.84740236 0.00000000
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C -4.16240409 1.60518512 0.00000000
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O 3.31965760 -0.01320772 0.00000000
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O -1.36497216 1.99521869 0.00000000
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N -3.15154107 0.56540810 0.00000000
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N 1.37669812 -1.18952174 0.00000000
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H 2.83300188 -3.29317619 0.00000000
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H 4.13106018 -2.45274007 0.88118026
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H 4.13106018 -2.45274007 -0.88118026
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H 0.93330705 -2.09721773 0.00000000
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H 0.78685017 0.62262593 0.87531399
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H 0.78685017 0.62262593 -0.87531399
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H -1.14491803 -0.99175486 0.88222359
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H -1.14491803 -0.99175486 -0.88222359
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H -3.44412342 -0.40229099 0.00000000
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H -3.63738051 2.55955522 0.00000000
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H -4.79295414 1.54138251 0.89125927
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H -4.79295414 1.54138251 -0.89125927 |