PTEROSOR/QUESTDB_website
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QUESTDB_website/static/data/structures/QUEST5/benzoquinone.xyz

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Add QUEST#5 geometries
2020-09-01 18:12:16 +02:00
12
Add molecule parameter to each XYZ
2020-09-27 16:41:49 +02:00
Benzoquinone,^1A_g,CC3,aug-cc-pVTZ
Add QUEST#5 geometries
2020-09-01 18:12:16 +02:00
C 1.43654376 0.00000000 0.00000000
C -1.43654376 0.00000000 0.00000000
C 0.67018012 1.26325165 0.00000000
C 0.67018012 -1.26325165 0.00000000
C -0.67018012 1.26325165 0.00000000
C -0.67018012 -1.26325165 0.00000000
O 2.65968513 0.00000000 0.00000000
O -2.65968513 0.00000000 0.00000000
H 1.25530716 2.17131386 0.00000000
H 1.25530716 -2.17131386 0.00000000
H -1.25530716 2.17131386 0.00000000
H -1.25530716 -2.17131386 0.00000000
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