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

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397 B
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Propynal,^1A^\prime,CC3,aug-cc-pVTZ
C -0.41302871 0.00000000 -0.73502918
C -0.09458282 0.00000000 0.67642536
C 0.12575216 0.00000000 1.86611591
O 0.42410376 0.00000000 -1.61202369
H -1.48546959 0.00000000 -0.96717057
H 0.33881211 0.00000000 2.90440602