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7d4f25a4b8
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Fix TBE file names
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2020-09-09 13:38:20 +02:00 |
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736d3ab68f
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Align TBE names to CC3
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2020-09-09 13:31:44 +02:00 |
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ced02eba06
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Replace CC3(FC) by CC3 and delete doublons
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2020-09-09 11:36:10 +02:00 |
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802e839829
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Change exFCI to FCI
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2020-09-09 10:00:19 +02:00 |
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e21750c8b0
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Remove IsSupporting
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2020-09-04 14:23:54 +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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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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25abbb58d9
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Merge branch 'master' into xyz-files
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2020-08-31 10:17:35 +02:00 |
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5a193c1aef
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Add geometrie metadata for QUEST#4
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2020-08-31 10:16:14 +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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17c1bb9bff
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Merge branch 'master' into xyz-files
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2020-08-28 14:15:01 +02:00 |
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f8295b8adb
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Add geometrie data for QUEST#2
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2020-08-28 14:14:41 +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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72c81981e8
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Fix f of diazomethane 1 ^1B_1 (thanks Denis)
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2020-08-26 12:55:05 +02:00 |
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67727dcab1
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Fix triazine data for QUEST#3 main paper
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2020-08-25 17:49:07 +02:00 |
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62acffa870
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New publis handling with sets which support multiple publications
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2020-08-24 11:16:03 +02:00 |
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5904358ecf
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Remove bad set
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2020-08-17 14:27:02 +02:00 |
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070e9a7a7d
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Fix missing QUEST#3 DOI
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2020-08-07 11:49:05 +02:00 |
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b1c5e04689
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Fix QUEST#3
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2020-08-06 18:42:59 +02:00 |
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2bb908c042
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Merge branch 'master' into specialTexCommandOption
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2020-06-24 15:26:40 +02:00 |
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8bc9712110
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Fix initial state Tetrazine
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2020-06-24 15:25:19 +02:00 |
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b9400bae11
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Carbon monoxide Denis fix
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2020-06-24 15:17:18 +02:00 |
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9e387e0415
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Merge branch 'master' into specialTexCommandOption
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2020-06-20 13:38:36 +02:00 |
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0229201240
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Simplify A_g A_u B_g and B_u
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2020-06-20 13:37:53 +02:00 |
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316ff217c2
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Fix ethylene and pyrazine
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2020-06-20 13:33:39 +02:00 |
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acb110ba23
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Fix benzene
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2020-06-20 12:06:07 +02:00 |
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6b9f6488f9
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Add QUEST#5 reference
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2020-06-15 17:33:41 +02:00 |
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3ec9a2e6f4
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Fix f value for dinitrogen
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2020-06-15 17:00:23 +02:00 |
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9148783e13
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Add graphical abstract support
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2020-06-15 16:13:23 +02:00 |
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8820e46203
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Delete unused sets
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2020-06-15 11:14:26 +02:00 |
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b78e64bb95
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Merge branch 'master' into QUEST4
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2020-06-08 16:22:54 +02:00 |
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3d26ffeba9
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Fix initial state for hydrogen chloride
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2020-06-05 16:12:09 +02:00 |
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ce39913769
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Fix initial states
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2020-06-05 16:09:47 +02:00 |
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8bcc80aa48
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Merge branch 'master' into QUEST4
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2020-05-27 17:31:26 +02:00 |
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0aa6067c64
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Fix hydrogen chloride initial state
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2020-05-27 17:31:06 +02:00 |
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48afa4a343
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Fix cyanoacetylene
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2020-05-27 17:24:44 +02:00 |
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58a455cd78
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Fix Sigma initial states
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2020-05-27 10:00:13 +02:00 |
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5eb77d162d
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Merge branch 'master' into QUEST4
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2020-05-22 15:29:57 +02:00 |
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9b57d18319
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Fix initial state
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2020-05-22 15:27:35 +02:00 |
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91be4457e2
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Replace by the correct DOI for QUEST#4
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2020-05-13 16:25:11 +02:00 |
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3864ab2776
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Add QUEST#4 data files
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2020-04-30 15:20:39 +02:00 |
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d8e4c209b3
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Add QUEST#4 with a DOI from a random publication because the QUEST#4 DOI is not currently available
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2020-04-30 15:19:56 +02:00 |
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b28a783e5d
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Fix generated files for QUEST#2
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2020-04-09 15:08:49 +02:00 |
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faef08c79f
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Remove unnescesary files
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2020-04-08 15:30:13 +02:00 |
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d50b3b5eca
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Add the best %T1 to TBE
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2020-04-02 17:13:15 +02:00 |
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29f4936345
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Fix symmetry for the second excitation of TBE CBS of benzene
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2020-03-31 14:31:19 +02:00 |
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cb70bcdc6b
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Add TBE
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2020-03-28 16:13:00 +01:00 |
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