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ac60bbb978
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Merge branch 'publis.yaml' into TBE
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2020-03-18 14:54:37 +01:00 |
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b6d180c933
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Delete old file format
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2020-03-18 14:27:47 +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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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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ad2238c664
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Fix streptocyanine-C1
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2020-02-26 16:23:59 +01:00 |
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50c814b612
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Fix formaldehyde
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2020-02-20 11:03:14 +01:00 |
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c9bea63f51
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Replace formaldehyde
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2020-02-19 17:14:27 +01:00 |
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5fd4ad54c5
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Use LaTeX standard for \prime
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2020-02-17 13:25:15 +01:00 |
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1c680f819c
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Fix state number
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2020-02-17 12:42:25 +01:00 |
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1a398bbb50
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Delete file on bad branch
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2020-02-17 10:51:58 +01:00 |
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0aa6f80735
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Add missing informations
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2020-02-17 10:12:42 +01:00 |
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6d5c17b92b
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Add water TBE/CBS
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2020-02-17 10:09:55 +01:00 |
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fe6cf76a69
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Add streptocyanine-c1
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2020-02-17 09:53:48 +01:00 |
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d25239ba95
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Add missing data due to subtablesindex bug
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2020-02-16 17:57:44 +01:00 |
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daa62495fa
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Add geometry and DOI
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2020-02-15 17:43:30 +01:00 |
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cbb0a8e219
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Add missing files of QUEST#1
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2020-02-15 17:40:52 +01:00 |
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5fb1b4252c
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Use JSYAML and apply changes
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2020-02-15 11:19:36 +01:00 |
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e7506344c4
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Add yaml
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2020-02-14 16:30:30 +01:00 |
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519b237d8d
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Fix experimental typo
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2020-02-10 12:01:31 +01:00 |
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bb475a0ec3
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Add reference for QUEST#3
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2020-02-04 12:11:08 +01:00 |
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5392b9ee53
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Fix filenames in fluo
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2020-02-03 17:47:19 +01:00 |
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5e5d98fb8d
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Fix filenames for STEOM-CCSD
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2020-02-03 17:44:40 +01:00 |
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c878b587f2
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Fix filenames for CCSDR(3)
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2020-02-03 17:43:00 +01:00 |
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0e82af227e
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Fix CBS filenames
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2020-02-03 17:41:37 +01:00 |
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e759d88c77
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Fix CBS
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2020-02-03 15:51:17 +01:00 |
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f86ca7a42a
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Fix methods names
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2020-02-03 15:07:32 +01:00 |
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f66426453f
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Fix significative figures in datafiles
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2020-02-03 13:26:26 +01:00 |
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809271da76
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Fix carbon monoxide typo
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2020-01-29 17:20:34 +01:00 |
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feea071247
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Fix excitations for carbon monoxide
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2020-01-29 17:20:34 +01:00 |
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43024a98a3
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Fix excitations for diazomethane
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2020-01-29 17:20:34 +01:00 |
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ed38488c26
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Fix excitation for nitrosomethane
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2020-01-29 17:20:34 +01:00 |
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d60a5fb2fc
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Fix excitation for ketene
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2020-01-29 17:20:34 +01:00 |
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fbbe3ac76b
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Fix excitation for formamide
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2020-01-29 17:20:34 +01:00 |
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9a0eb03769
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Fix excitation for formaldehyde
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2020-01-29 17:20:34 +01:00 |
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5c36e484e8
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Set unsafe for the 2 first A' of formamide
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2020-01-29 17:20:34 +01:00 |
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11fdb62376
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Set unsafe for n,n->π*,π*
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2020-01-29 17:20:34 +01:00 |
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71aa05ac2b
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Fix excited state for ammonia
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2020-01-29 17:20:34 +01:00 |
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b875dae624
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Fix missing code
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2020-01-29 17:20:34 +01:00 |
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88acab0c32
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Fix transition for water
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2020-01-29 17:20:34 +01:00 |
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