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quack/mol/cyclopentadienone.xyz
2020-10-12 14:30:00 +02:00

12 lines
642 B
Plaintext

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Cyclopentadienone,^1A_1,CC3,aug-cc-pVTZ
C 0.00000000 0.00000000 0.76853878
C 0.00000000 1.19974276 -0.13448057
C 0.00000000 -1.19974276 -0.13448057
C 0.00000000 0.74909075 -1.39624830
C 0.00000000 -0.74909075 -1.39624830
O 0.00000000 0.00000000 1.98144505
H 0.00000000 2.21416694 0.22305399
H 0.00000000 -2.21416694 0.22305399
H 0.00000000 1.34284493 -2.29584273
H 0.00000000 -1.34284493 -2.29584273