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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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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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c38663815c
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Fix ADC
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2020-08-06 18:45:26 +02:00 |
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24a91848ce
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Merge branch 'master' into ADC
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2020-08-06 18:43:34 +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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448bfca51b
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Fix fluorescence of QUEST#3 addon
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2020-08-05 19:04:20 +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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5eb5a6880a
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Add ADC data
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2020-06-26 18:35:38 +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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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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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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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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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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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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5db9a8d640
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Use "double" prefix to prevent same file names for datafiles
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2020-03-28 13:23:46 +01:00 |
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14ed96134d
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Fix symmetry alignment for QUEST#2
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2020-03-27 14:44:57 +01:00 |
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1fe9da3287
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Merge branch 'master' into QUEST2
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2020-03-27 14:35:50 +01:00 |
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caf0ef124f
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Fix first symmetry alignment
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2020-03-27 14:35:01 +01:00 |
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789adff686
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Fix carbon_dimer symmetry
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2020-03-27 14:13:27 +01:00 |
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a4c146ba1d
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Delete unnecessary files
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2020-03-27 14:11:15 +01:00 |
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d2da9e987b
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Fix carbon dimer symmetry
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2020-03-27 11:46:56 +01:00 |
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9a0809606f
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Add data from table 1
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2020-03-26 16:30:20 +01:00 |
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110d8e9819
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Add CBS to experimental
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2020-03-20 10:32:24 +01:00 |
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24079012e8
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Delete active space data
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2020-03-20 10:28:33 +01:00 |
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9d3c413239
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Fix double are unsafe
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2020-03-19 16:26:51 +01:00 |
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78aea33f81
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Merge branch 'QUEST#1' into QUEST#3
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2020-03-18 15:02:20 +01:00 |
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cc9e167726
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Fix formaldehyde STEOM bad method
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2020-03-17 19:00:44 +01:00 |
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66e47a46ee
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Fix FC
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2020-03-15 17:49:22 +01:00 |
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91781b1c1d
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Fix number for nitrosomethane CC3 6-31+G(d)
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2020-03-11 10:52:16 +01:00 |
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14446864b5
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Fix unsafe
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2020-03-11 10:34:19 +01:00 |
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fc44b1e391
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Fix QUEST#1
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2020-03-10 19:34:50 +01:00 |
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fcf71efa1e
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Regenerate QUEST#1
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2020-03-10 18:31:13 +01:00 |
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477be17a5a
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Fix empty files
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2020-03-07 13:12:54 +01:00 |
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8cd5a984c4
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Fix QUEST#3
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2020-03-07 12:45:37 +01:00 |
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f30d271ae7
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Regenerate QUEST#3
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2020-03-05 14:53:51 +01:00 |
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ff248558fb
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Fix \prime
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2020-02-28 18:25:51 +01:00 |
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0ecb6a26f6
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Merge branch 'TBE' into QUEST#3
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2020-02-28 16:10:26 +01:00 |
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e10ade912a
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fix file name for streptocyanine-C1
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2020-02-28 16:04:44 +01:00 |
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0d2cf406e1
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Fix doublon
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2020-02-27 15:14:42 +01:00 |
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2f3fd46f46
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Fix carbon monxide data
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2020-02-27 13:11:58 +01:00 |
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e5c5f120e0
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Fix doublon
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2020-02-27 12:43:18 +01:00 |
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85d48a336e
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Fix infinity doublon
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2020-02-27 12:11:00 +01:00 |
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559c8d5eb7
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Fix bug in nitrosomethane
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2020-02-27 10:28:08 +01:00 |
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a986d9ae72
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Fix some files
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2020-02-27 10:23:37 +01:00 |
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