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Commit Graph

297 Commits

Author SHA1 Message Date
1102cc1b89 Merge branch 'master' into QUEST5 2020-09-09 17:59:26 +02:00
ec92f2d802 Article without DOI support 2020-09-09 17:47:35 +02:00
7d4f25a4b8 Fix TBE file names 2020-09-09 13:38:20 +02:00
736d3ab68f Align TBE names to CC3 2020-09-09 13:31:44 +02:00
ced02eba06 Replace CC3(FC) by CC3 and delete doublons 2020-09-09 11:36:10 +02:00
802e839829 Change exFCI to FCI 2020-09-09 10:00:19 +02:00
cbe8631b5f Merge branch 'master' into QUEST5 2020-09-07 09:48:34 +02:00
e21750c8b0 Remove IsSupporting 2020-09-04 14:23:54 +02:00
de08ccb29d Merge branch 'master' into QUEST5 2020-09-02 10:02:58 +02:00
01ea5ccbb6 Organize structures by sets not by DOI 2020-09-02 10:01:42 +02:00
faa9c05449 Add QUEST#5 geometries 2020-09-01 18:12:16 +02:00
d337def426 Add geometries metadata for QUEST#5 2020-09-01 17:39:29 +02:00
2520f41633 Merge branch 'master' into QUEST5 2020-09-01 17:09:39 +02:00
9a71e723d8 Add geometries for QUEST#4 2020-08-31 17:22:15 +02:00
25abbb58d9 Merge branch 'master' into xyz-files 2020-08-31 10:17:35 +02:00
5a193c1aef Add geometrie metadata for QUEST#4 2020-08-31 10:16:14 +02:00
7280632d77 Add geometries for QUEST#3 2020-08-30 17:36:26 +02:00
ed4091eb13 Add metadatas for QUEST#2 geometries 2020-08-28 15:04:40 +02:00
4dc8acdef2 Add beryllium "geometry" 2020-08-28 15:02:31 +02:00
17c1bb9bff Merge branch 'master' into xyz-files 2020-08-28 14:15:01 +02:00
f8295b8adb Add geometrie data for QUEST#2 2020-08-28 14:14:41 +02:00
1dcbcab424 Add geometries for QUEST#2 (without comments) 2020-08-28 14:09:43 +02:00
d57c6f918c Add XYZ files for QUEST#1 2020-08-27 12:59:45 +02:00
69206390c4 Merge branch 'master' into QUEST5 2020-08-26 13:58:34 +02:00
72c81981e8 Fix f of diazomethane 1 ^1B_1 (thanks Denis) 2020-08-26 12:55:05 +02:00
67727dcab1 Fix triazine data for QUEST#3 main paper 2020-08-25 17:49:07 +02:00
62acffa870 New publis handling with sets which support multiple publications 2020-08-24 11:16:03 +02:00
5904358ecf Remove bad set 2020-08-17 14:27:02 +02:00
f5ecda8d98 Fix QUEST#5 data 2020-08-13 11:00:49 +02:00
7f014e4209 Fix unsafe for QUEST#5 2020-08-10 11:51:31 +02:00
98de69dcd7 Merge branch 'master' into QUEST5 2020-08-07 17:38:00 +02:00
070e9a7a7d Fix missing QUEST#3 DOI 2020-08-07 11:49:05 +02:00
e16777a37b Merge branch 'master' into QUEST5 2020-08-06 18:58:00 +02:00
b1c5e04689 Fix QUEST#3 2020-08-06 18:42:59 +02:00
62a48fab0f Fix QUEST#5 symmetry 2020-07-29 16:36:14 +02:00
514d5e4192 Add QUEST#5 data 2020-07-23 17:27:44 +02:00
2bb908c042 Merge branch 'master' into specialTexCommandOption 2020-06-24 15:26:40 +02:00
8bc9712110 Fix initial state Tetrazine 2020-06-24 15:25:19 +02:00
b9400bae11 Carbon monoxide Denis fix 2020-06-24 15:17:18 +02:00
9e387e0415 Merge branch 'master' into specialTexCommandOption 2020-06-20 13:38:36 +02:00
0229201240 Simplify A_g A_u B_g and B_u 2020-06-20 13:37:53 +02:00
316ff217c2 Fix ethylene and pyrazine 2020-06-20 13:33:39 +02:00
acb110ba23 Fix benzene 2020-06-20 12:06:07 +02:00
6b9f6488f9 Add QUEST#5 reference 2020-06-15 17:33:41 +02:00
3ec9a2e6f4 Fix f value for dinitrogen 2020-06-15 17:00:23 +02:00
9148783e13 Add graphical abstract support 2020-06-15 16:13:23 +02:00
8820e46203 Delete unused sets 2020-06-15 11:14:26 +02:00
b78e64bb95 Merge branch 'master' into QUEST4 2020-06-08 16:22:54 +02:00
3d26ffeba9 Fix initial state for hydrogen chloride 2020-06-05 16:12:09 +02:00
ce39913769 Fix initial states 2020-06-05 16:09:47 +02:00