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quack/mol/pyrimidine.xyz

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2020-10-12 14:30:00 +02:00
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Pyrimidine,^1A_1,CC3,aug-cc-pVTZ
C 0.00000000 0.00000000 1.27806007
C 0.00000000 0.00000000 -1.37803506
C 0.00000000 1.18150751 -0.65019687
C 0.00000000 -1.18150751 -0.65019687
N 0.00000000 1.19707397 0.68591814
N 0.00000000 -1.19707397 0.68591814
H 0.00000000 0.00000000 2.35896752
H 0.00000000 0.00000000 -2.45602226
H 0.00000000 2.14395798 -1.14488415
H 0.00000000 -2.14395798 -1.14488415