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252884d995
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Fix missing geometry
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2020-09-14 17:24:34 +02:00 |
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93a38ff9ce
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Add ADC(2.5) files
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2020-09-14 11:30:57 +02:00 |
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8dcab0b702
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Fix number for Nitrosomethane ADC(2)/aug-cc-pVTZ
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2020-09-13 18:16:15 +02:00 |
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85d8ee87c0
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Update QUEST#5 data from Denis XLSX
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2020-09-10 16:07:35 +02:00 |
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105e46277a
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Use TBE instead of TBE(FC) in QUEST#5 data
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2020-09-09 18:19:27 +02:00 |
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2b6cac3799
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Add name to QUEST#5 article
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2020-09-09 18:02:06 +02:00 |
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1102cc1b89
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Merge branch 'master' into QUEST5
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2020-09-09 17:59:26 +02:00 |
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ec92f2d802
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Article without DOI support
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2020-09-09 17:47:35 +02:00 |
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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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cbe8631b5f
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Merge branch 'master' into QUEST5
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2020-09-07 09:48:34 +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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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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d337def426
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Add geometries metadata for QUEST#5
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2020-09-01 17:39:29 +02:00 |
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2520f41633
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Merge branch 'master' into QUEST5
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2020-09-01 17:09:39 +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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69206390c4
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Merge branch 'master' into QUEST5
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2020-08-26 13:58:34 +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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f5ecda8d98
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Fix QUEST#5 data
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2020-08-13 11:00:49 +02:00 |
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7f014e4209
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Fix unsafe for QUEST#5
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2020-08-10 11:51:31 +02:00 |
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98de69dcd7
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Merge branch 'master' into QUEST5
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2020-08-07 17:38:00 +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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e16777a37b
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Merge branch 'master' into QUEST5
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2020-08-06 18:58:00 +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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62a48fab0f
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Fix QUEST#5 symmetry
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2020-07-29 16:36:14 +02:00 |
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514d5e4192
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Add QUEST#5 data
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2020-07-23 17:27:44 +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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