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1fe9de068b
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Some index fixes in data excitations
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2020-09-21 17:03:58 +02:00 |
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a84c5884ec
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rm Benzene CASPT2 lit.
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2020-09-21 11:13:06 +02:00 |
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8e109f6000
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Fix TBE water
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2020-09-21 11:00:57 +02:00 |
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882c05b0e4
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Fix cyclopropenethione
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2020-09-21 10:07:22 +02:00 |
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dbd8facf06
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Change sets handling
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2020-09-20 17:54:16 +02:00 |
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537d627fbf
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Add ADC(2.5) for QUEST#3 addon
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2020-09-15 15:27:25 +02:00 |
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736221223c
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Add code for QUEST#3 ADC addon
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2020-09-15 15:22:02 +02:00 |
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69cd916909
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Merge branch 'master' into ADC
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2020-09-15 15:21:15 +02:00 |
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dfb6a2a14a
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Add code for QUEST#3 ADC
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2020-09-15 15:21:02 +02:00 |
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e08001afb8
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Merge branch 'master' into ADC
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2020-09-15 13:02:07 +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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c6e6f308d0
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Put geom in QUEST#3 ADC
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2020-09-15 10:31:34 +02:00 |
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45cbad1cc6
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Merge branch 'master' into ADC
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2020-09-15 09:53:53 +02:00 |
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5193c5630f
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Fix QUEST#5 data and update it
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2020-09-15 09:32:55 +02:00 |
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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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7790367ee0
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DOI not yet replaced by article in ADC files
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2020-09-14 16:32:11 +02:00 |
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b318108be7
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Merge branch 'master' into ADC
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2020-09-14 16:15:13 +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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8a85918f96
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Merge branch 'master' into ADC
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2020-09-11 09:33:24 +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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eca4c9f31e
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Merge branch 'master' into ADC
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2020-09-09 18:24:36 +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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a2ca59853e
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Merge branch 'master' into ADC
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2020-09-09 13:39:41 +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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4dc10ed0d9
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Remove isSupporting metadata for ADC
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2020-09-04 15:16:54 +02:00 |
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0ef8a7d20e
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Merge branch 'master' into ADC
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2020-09-04 15:09:27 +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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5ac85b6dca
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Merge branch 'master' into ADC
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2020-09-02 10:03:51 +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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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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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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925f6a5e80
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Merge branch 'master' into ADC
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2020-08-26 15:14:13 +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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019e590c14
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Fix triazine data for QUEST#3 ADC
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2020-08-25 18:01:47 +02:00 |
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7a53a8a151
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Merge branch 'master' into ADC
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2020-08-25 17:51:08 +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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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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0e51a054f6
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Fix missing QUEST#3-addon DOI
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2020-08-07 13:13:18 +02:00 |
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91a17e3397
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Merge branch 'master' into ADC
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2020-08-07 11:49:28 +02:00 |
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