PTEROSOR/QUESTDB_website
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QUESTDB_website/static/data/structures/QUEST3/pyrazine.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_g,CC3,aug-cc-pVTZ
Add geometries for QUEST#3
2020-08-30 17:36:26 +02:00
C 0.00000000 1.12814594 0.69592552
C 0.00000000 -1.12814594 0.69592552
C 0.00000000 1.12814594 -0.69592552
C 0.00000000 -1.12814594 -0.69592552
N 0.00000000 0.00000000 1.41089287
N 0.00000000 0.00000000 -1.41089287
H 0.00000000 2.05718388 1.24480592
H 0.00000000 -2.05718388 1.24480592
H 0.00000000 2.05718388 -1.24480592
H 0.00000000 -2.05718388 -1.24480592
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