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9cdb57208f
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Fix dimethylaniline.xyz geometry
Geometries must be in Angstrom. Thanks to Christof Holzer for pointing out this error!
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2022-05-27 13:52:42 +02:00 |
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331bf4280e
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Add data from QUEST#6 main paper
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2021-12-06 09:32:00 +01:00 |
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9687a69941
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Fix alignment in pyrimidine.xyz
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2020-10-27 17:14:16 +01:00 |
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e0a4d09cea
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Fix ,, in xyz
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2020-10-27 17:08:25 +01:00 |
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221c4bf70e
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Add geometry and xyz for octatetraene
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2020-10-27 09:18:43 +01:00 |
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a10607bc54
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Fix thioacetone.xyz
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2020-09-29 15:41:50 +02:00 |
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cf6a49913e
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Fix Hydrogen_Chloride
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2020-09-29 15:39:42 +02:00 |
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5ed2e8f8d6
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Add geometry for diazirine
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2020-09-29 14:05:05 +02:00 |
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88f3c59c97
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Fix tetrazine geometry
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2020-09-29 12:54:51 +02:00 |
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2e01ca99d2
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Fix molecules metadata
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2020-09-28 16:13:00 +02:00 |
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9d046e1f01
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Fix hydrogen_sulfide.xyz missing
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2020-09-28 10:36:11 +02:00 |
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d77fb78cc9
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Add molecule parameter to each XYZ
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2020-09-27 17:08:30 +02:00 |
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f45f0f0436
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Fix BeF filename case
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2020-09-27 16:27:43 +02:00 |
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5736776d73
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Fix cyanogen.xyz GS
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2020-09-27 13:44:01 +02:00 |
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58d55cefe6
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Move QUEST#5 structures to the right place
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2020-09-24 16:05:47 +02:00 |
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c12a798cbc
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Fix upercase cc in basis
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2020-09-15 13:01:50 +02:00 |
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de08ccb29d
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Merge branch 'master' into QUEST5
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2020-09-02 10:02:58 +02:00 |
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01ea5ccbb6
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Organize structures by sets not by DOI
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2020-09-02 10:01:42 +02:00 |
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faa9c05449
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Add QUEST#5 geometries
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2020-09-01 18:12:16 +02:00 |
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9a71e723d8
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Add geometries for QUEST#4
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2020-08-31 17:22:15 +02:00 |
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7280632d77
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Add geometries for QUEST#3
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2020-08-30 17:36:26 +02:00 |
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ed4091eb13
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Add metadatas for QUEST#2 geometries
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2020-08-28 15:04:40 +02:00 |
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4dc8acdef2
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Add beryllium "geometry"
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2020-08-28 15:02:31 +02:00 |
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1dcbcab424
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Add geometries for QUEST#2 (without comments)
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2020-08-28 14:09:43 +02:00 |
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d57c6f918c
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Add XYZ files for QUEST#1
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2020-08-27 12:59:45 +02:00 |
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bebaa45c09
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Update proposition
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2019-09-17 15:32:49 +02:00 |
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