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

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Add geometries for QUEST#3
2020-08-30 17:36:26 +02:00
9
Add molecule parameter to each XYZ
2020-09-27 16:41:49 +02:00
Thiophene,^1A_1,CC3,aug-cc-pVTZ
Add geometries for QUEST#3
2020-08-30 17:36:26 +02:00
C 0.00000000 1.23479556 -0.05216852
C 0.00000000 -1.23479556 -0.05216852
C 0.00000000 0.71106451 -1.31393498
C 0.00000000 -0.71106451 -1.31393498
S 0.00000000 0.00000000 1.14964115
H 0.00000000 2.27031849 0.23589289
H 0.00000000 -2.27031849 0.23589289
H 0.00000000 1.31638150 -2.20544335
H 0.00000000 -1.31638150 -2.20544335
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