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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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b9110a694c
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Fix transition for thioformaldehyde
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2020-01-29 17:20:34 +01:00 |
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97b575d1bb
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Fix transition for formaldehyde
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2020-01-29 17:20:34 +01:00 |
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506d6db60e
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Fix transition for diazomethane
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2020-01-29 17:20:34 +01:00 |
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ddf5d97e2c
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Fix transition for ammonia
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2020-01-29 17:20:34 +01:00 |
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0131432b07
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Use ∞ symbol instead of latex
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2020-01-29 17:20:34 +01:00 |
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8da9f6fff4
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Update sets names
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2020-01-29 17:20:34 +01:00 |
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3b2776041d
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Delete not wanted file
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2020-01-29 17:20:34 +01:00 |
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e4bc15babe
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Fix bad DOI
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2020-01-29 17:20:34 +01:00 |
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b62e1f1a72
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Fix infty not loadable with a rename
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2020-01-29 17:20:34 +01:00 |
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ceed877727
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Add information for missing table
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2020-01-29 17:20:34 +01:00 |
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a1fd68d63c
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Add missing table
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2020-01-29 17:20:34 +01:00 |
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a2f04156a3
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Add code for new CC3 files
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2020-01-29 17:20:34 +01:00 |
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f051f48b42
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Add geometry for new files
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2020-01-29 17:20:34 +01:00 |
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b50c16e001
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Replace CC3(FC) by CC3
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2020-01-29 17:20:34 +01:00 |
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b29ce581d2
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Add DOI to new datas
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2020-01-29 17:20:34 +01:00 |
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68eac5baf5
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Add Larger compounds table of supporting
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2020-01-29 17:20:34 +01:00 |
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0da83827b0
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Add thioformaldehyde CC3 supporting
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2020-01-29 17:20:34 +01:00 |
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46a96c3329
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Add Methanimine CC3 supporting
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2020-01-29 17:20:34 +01:00 |
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81ad786acd
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Add Formaldehyde CC3 supporting
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2020-01-29 17:20:34 +01:00 |
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ea27a61da6
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Add Ethylene CC3 supporting
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2020-01-29 17:20:34 +01:00 |
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cc6f12852e
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Add acetylene CC3 supporting
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2020-01-29 17:20:34 +01:00 |
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9b9fa79d88
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Add Carbon monoxide CC3 supporting
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2020-01-29 17:20:34 +01:00 |
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1e6248812c
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Fix Full FC in basis
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2020-01-29 17:20:34 +01:00 |
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7349f30380
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Add Dinitrogen CC3 supporting
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2020-01-29 17:20:34 +01:00 |
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42f2712f67
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Add hydrogen chloride CC3 supporting
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2020-01-29 17:20:34 +01:00 |
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8034c12340
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Add ammonia CC3 supporting
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2020-01-29 17:20:34 +01:00 |
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ba3cc8382b
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Add hydrogen sulfide CC3 supporting
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2020-01-29 17:20:34 +01:00 |
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a8b14bba72
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Add water CC3 supporting
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2020-01-29 17:20:34 +01:00 |
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705bc731bc
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Rename and fix TBE and TBE(FC)
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2020-01-29 17:20:34 +01:00 |
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7d2f503388
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Add basis for TBE
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2020-01-29 17:20:34 +01:00 |
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3a72177129
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Add code
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2020-01-29 17:20:34 +01:00 |
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8caf38678a
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Add geometry
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2020-01-29 17:20:34 +01:00 |
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fc6b536cab
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Replace method with expermental when is needed
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2020-01-29 17:20:34 +01:00 |
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e3fc183184
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Add DOI
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2020-01-29 17:20:34 +01:00 |
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3c54772499
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Rename exp
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2020-01-29 17:20:34 +01:00 |
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288a0a8650
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Delete all Th and Theo
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2020-01-29 17:20:34 +01:00 |
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a650004aa9
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Add TBE
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2020-01-29 17:20:34 +01:00 |
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575cb8d08c
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Add first vertical table
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2020-01-29 17:20:34 +01:00 |
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ae5b602ed6
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Add thioformaldehyde
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2020-01-29 17:20:34 +01:00 |
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8be807fbd5
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Add methanimine
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2020-01-29 17:20:34 +01:00 |
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ed13c31f36
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Add formaldehyde
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2020-01-29 17:20:34 +01:00 |
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289853ddfb
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Add ethylene
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2020-01-29 17:20:34 +01:00 |
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e5a47f7ed7
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Add acetylene
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2020-01-29 17:20:34 +01:00 |
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c30cb69997
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Add carbon monoxide
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2020-01-29 17:20:34 +01:00 |
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8cb4cf8feb
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Add dinitrogen
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2020-01-29 17:20:34 +01:00 |
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6b227943ea
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Delete not wanted file and rename exp
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2020-01-29 17:20:34 +01:00 |
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02d948ea75
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Add ammonia
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2020-01-29 17:20:34 +01:00 |
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0cef9b8935
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Add Hydrogen sulfide
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2020-01-29 17:20:34 +01:00 |
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51651c4887
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Rename exp and delete unnescesary files
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2020-01-29 17:20:34 +01:00 |
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2030daf9e9
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Add first table
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2020-01-29 17:20:34 +01:00 |
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5b977b8d52
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Delete all data
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2020-01-29 17:20:34 +01:00 |
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5d3719332a
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Move files on the right place
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2020-01-29 17:20:34 +01:00 |
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76c04462f7
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Fix space in file
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2020-01-29 17:20:34 +01:00 |
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645e7c890a
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Fix some bugs and change { bracket to ( to fix a bug
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2020-01-29 17:20:34 +01:00 |
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b536174991
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Add files for TBE
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2020-01-29 17:20:34 +01:00 |
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c47cc2ee28
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Revert "Add TBE files"
This reverts commit bd88d17d776833c3fc4c764b12c460f92d0e18c6.
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2020-01-29 17:20:34 +01:00 |
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24bcc5bc7f
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Add TBE files
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2020-01-29 17:20:34 +01:00 |
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bb2e955da9
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Add datasets
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2019-11-27 18:29:29 +01:00 |
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41386795e1
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Fix point
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2019-11-21 10:09:29 +01:00 |
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c16a1f5fc9
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Add data from the first second type tabular
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2019-11-19 14:19:45 +01:00 |
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83a29add4c
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Add thioformaldehyde data
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2019-11-18 11:47:07 +01:00 |
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b8a22cd504
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Add methanimine data
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2019-11-18 10:42:51 +01:00 |
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86ba8c5872
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Delete inexisting fluorescence and zpe for water
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2019-11-18 10:17:55 +01:00 |
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332d73a3c0
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Delete not used data files
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2019-11-17 17:46:19 +01:00 |
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021411bb40
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Fix # Number Spin Symm comment
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2019-11-17 17:43:01 +01:00 |
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11e9cbe38c
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Add fluorescence data for formaldehyde
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2019-11-17 16:36:36 +01:00 |
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ff5aa637e2
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Add formaldehyde absorption data
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2019-11-17 16:25:02 +01:00 |
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c69cac1b61
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Add missing coode for ethylene
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2019-11-17 14:49:11 +01:00 |
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98f751b430
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Add ethylene data
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2019-11-17 14:26:54 +01:00 |
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07ae4c67e2
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Add acetylene files
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2019-11-17 14:25:25 +01:00 |
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e23b1c375c
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Add data for carbon monoxide
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2019-11-12 20:07:36 +01:00 |
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8c4106582f
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Add missing metadatas for dinitrogen
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2019-11-12 19:25:21 +01:00 |
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89ff3a8bd8
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Delete Th
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2019-11-12 19:21:19 +01:00 |
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edb4bca3dd
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keep only one exp
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2019-11-12 19:20:59 +01:00 |
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5c92e5d30b
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Add dinitrogen absorbtion
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2019-11-12 15:21:50 +01:00 |
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10ca75a0f0
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Creae datafileBuilder and other python lib to manipulate datafile
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2019-11-12 14:36:23 +01:00 |
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f5536eaad5
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Add data for hydrogen chloride absorption
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2019-10-07 18:23:02 +02:00 |
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2a261ad978
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Add ammonia abs data
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2019-10-07 17:51:12 +02:00 |
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e44bb822fd
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Add hydrogen sulfide absorption files
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2019-09-30 18:26:32 +02:00 |
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b84050615d
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Add aug-cc-pVQZ for water
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2019-09-30 18:13:12 +02:00 |
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9c5b707cd3
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Fix CCSDTQP
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2019-09-28 13:53:33 +02:00 |
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cb40841392
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Fix spaces and Cie on Water exp
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2019-09-27 20:18:32 +02:00 |
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efbe651907
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Adapt files to the new format
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2019-09-27 15:33:55 +02:00 |
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cb6f790e5d
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Rename and and fix comment
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2019-09-27 15:33:55 +02:00 |
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cff3f653c7
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Use a new format to separate data
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2019-09-26 09:32:03 +02:00 |
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5746cec86a
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Add experimental datas
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2019-09-19 20:34:58 +02:00 |
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74e2936f61
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Apply titou format
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2019-09-19 18:48:14 +02:00 |
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50bb65cbe8
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Update format
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2019-09-17 17:19:00 +02:00 |
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bebaa45c09
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Update proposition
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2019-09-17 15:32:49 +02:00 |
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40059dde0e
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Proposition of a new format with geometry
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2019-09-16 17:08:01 +02:00 |
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f636b762b3
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Add Code value for each data file
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2019-09-16 12:17:12 +02:00 |
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1552154fb6
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Add geometry to data files
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2019-09-16 12:03:45 +02:00 |
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51a590e875
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Fix exFCI
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2019-09-16 09:52:57 +02:00 |
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762966db99
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Replace Pelican by hugo as website generator
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2019-09-14 15:05:55 +02:00 |
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