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

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Add geometries for QUEST#3
2020-08-30 17:36:26 +02:00
10
Fix upercase cc in basis
2020-09-15 13:01:50 +02:00
^1A_1,CC3,aug-cc-pVTZ
Add geometries for QUEST#3
2020-08-30 17:36:26 +02:00
C 0.00000000 0.00000000 0.36235955
C 0.00000000 1.26230829 1.16781524
C 0.00000000 -1.26230829 1.16781524
S 0.00000000 0.00000000 -1.26960357
H 0.00000000 2.14109996 0.52965672
H 0.00000000 -2.14109996 0.52965672
H 0.87787737 1.28379569 1.81884557
H -0.87787737 1.28379569 1.81884557
H 0.87787737 -1.28379569 1.81884557
H -0.87787737 -1.28379569 1.81884557
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