PTEROSOR/QUESTDB_website
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QUESTDB_website/static/data/structures/QUEST3/isobutene.xyz

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Add geometries for QUEST#3
2020-08-30 17:36:26 +02:00
12
Add molecule parameter to each XYZ
2020-09-27 16:41:49 +02:00
Isobutene,^1A_1,CC3,aug-cc-pVTZ
Add geometries for QUEST#3
2020-08-30 17:36:26 +02:00
C 0.00000000 0.00000000 1.43296298
C 0.00000000 0.00000000 0.09753414
C 0.00000000 1.26946740 -0.70106844
C 0.00000000 -1.26946740 -0.70106844
H 0.00000000 0.92525791 1.99336457
H 0.00000000 -0.92525791 1.99336457
H 0.00000000 2.14791527 -0.05599757
H 0.00000000 -2.14791527 -0.05599757
H 0.87857701 1.31414761 -1.34985792
H -0.87857701 1.31414761 -1.34985792
H 0.87857701 -1.31414761 -1.34985792
H -0.87857701 -1.31414761 -1.34985792
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