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mirror of https://github.com/pfloos/quack synced 2024-12-23 12:55:25 +01:00
QuAcK/mol/acetone.xyz
2020-10-12 14:30:00 +02:00

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633 B
Plaintext

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Acetone,^1A_1,CC3,aug-cc-pVTZ
C 0.00000000 0.00000000 0.09952607
C 0.00000000 1.28064878 -0.69726875
C 0.00000000 -1.28064878 -0.69726875
O 0.00000000 0.00000000 1.31378347
H 0.00000000 2.13623936 -0.02743854
H 0.00000000 -2.13623936 -0.02743854
H 0.87875832 1.31458483 -1.34408516
H -0.87875832 1.31458483 -1.34408516
H 0.87875832 -1.31458483 -1.34408516
H -0.87875832 -1.31458483 -1.34408516