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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
|
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
|
Add first vertical table
|
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
|
Add methanimine
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2020-01-29 17:20:34 +01:00 |
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ed13c31f36
|
Add formaldehyde
|
2020-01-29 17:20:34 +01:00 |
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289853ddfb
|
Add ethylene
|
2020-01-29 17:20:34 +01:00 |
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e5a47f7ed7
|
Add acetylene
|
2020-01-29 17:20:34 +01:00 |
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c30cb69997
|
Add carbon monoxide
|
2020-01-29 17:20:34 +01:00 |
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8cb4cf8feb
|
Add dinitrogen
|
2020-01-29 17:20:34 +01:00 |
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6b227943ea
|
Delete not wanted file and rename exp
|
2020-01-29 17:20:34 +01:00 |
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02d948ea75
|
Add ammonia
|
2020-01-29 17:20:34 +01:00 |
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0cef9b8935
|
Add Hydrogen sulfide
|
2020-01-29 17:20:34 +01:00 |
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51651c4887
|
Rename exp and delete unnescesary files
|
2020-01-29 17:20:34 +01:00 |
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2030daf9e9
|
Add first table
|
2020-01-29 17:20:34 +01:00 |
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5b977b8d52
|
Delete all data
|
2020-01-29 17:20:34 +01:00 |
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5d3719332a
|
Move files on the right place
|
2020-01-29 17:20:34 +01:00 |
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76c04462f7
|
Fix space in file
|
2020-01-29 17:20:34 +01:00 |
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645e7c890a
|
Fix some bugs and change { bracket to ( to fix a bug
|
2020-01-29 17:20:34 +01:00 |
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b536174991
|
Add files for TBE
|
2020-01-29 17:20:34 +01:00 |
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c47cc2ee28
|
Revert "Add TBE files"
This reverts commit bd88d17d776833c3fc4c764b12c460f92d0e18c6.
|
2020-01-29 17:20:34 +01:00 |
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24bcc5bc7f
|
Add TBE files
|
2020-01-29 17:20:34 +01:00 |
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bb2e955da9
|
Add datasets
|
2019-11-27 18:29:29 +01:00 |
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|
41386795e1
|
Fix point
|
2019-11-21 10:09:29 +01:00 |
|
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c16a1f5fc9
|
Add data from the first second type tabular
|
2019-11-19 14:19:45 +01:00 |
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|
|
83a29add4c
|
Add thioformaldehyde data
|
2019-11-18 11:47:07 +01:00 |
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b8a22cd504
|
Add methanimine data
|
2019-11-18 10:42:51 +01:00 |
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|
86ba8c5872
|
Delete inexisting fluorescence and zpe for water
|
2019-11-18 10:17:55 +01:00 |
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332d73a3c0
|
Delete not used data files
|
2019-11-17 17:46:19 +01:00 |
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|
021411bb40
|
Fix # Number Spin Symm comment
|
2019-11-17 17:43:01 +01:00 |
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11e9cbe38c
|
Add fluorescence data for formaldehyde
|
2019-11-17 16:36:36 +01:00 |
|
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|
ff5aa637e2
|
Add formaldehyde absorption data
|
2019-11-17 16:25:02 +01:00 |
|
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|
c69cac1b61
|
Add missing coode for ethylene
|
2019-11-17 14:49:11 +01:00 |
|
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|
98f751b430
|
Add ethylene data
|
2019-11-17 14:26:54 +01:00 |
|
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|
07ae4c67e2
|
Add acetylene files
|
2019-11-17 14:25:25 +01:00 |
|
|
|
e23b1c375c
|
Add data for carbon monoxide
|
2019-11-12 20:07:36 +01:00 |
|
|
|
8c4106582f
|
Add missing metadatas for dinitrogen
|
2019-11-12 19:25:21 +01:00 |
|
|
|
89ff3a8bd8
|
Delete Th
|
2019-11-12 19:21:19 +01:00 |
|
|
|
edb4bca3dd
|
keep only one exp
|
2019-11-12 19:20:59 +01:00 |
|
|
|
5c92e5d30b
|
Add dinitrogen absorbtion
|
2019-11-12 15:21:50 +01:00 |
|
|
|
10ca75a0f0
|
Creae datafileBuilder and other python lib to manipulate datafile
|
2019-11-12 14:36:23 +01:00 |
|
|
|
f5536eaad5
|
Add data for hydrogen chloride absorption
|
2019-10-07 18:23:02 +02:00 |
|
|
|
2a261ad978
|
Add ammonia abs data
|
2019-10-07 17:51:12 +02:00 |
|
|
|
e44bb822fd
|
Add hydrogen sulfide absorption files
|
2019-09-30 18:26:32 +02:00 |
|
|
|
b84050615d
|
Add aug-cc-pVQZ for water
|
2019-09-30 18:13:12 +02:00 |
|
|
|
9c5b707cd3
|
Fix CCSDTQP
|
2019-09-28 13:53:33 +02:00 |
|
|
|
cb40841392
|
Fix spaces and Cie on Water exp
|
2019-09-27 20:18:32 +02:00 |
|
|
|
efbe651907
|
Adapt files to the new format
|
2019-09-27 15:33:55 +02:00 |
|
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|
cb6f790e5d
|
Rename and and fix comment
|
2019-09-27 15:33:55 +02:00 |
|
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|
cff3f653c7
|
Use a new format to separate data
|
2019-09-26 09:32:03 +02:00 |
|
|
|
5746cec86a
|
Add experimental datas
|
2019-09-19 20:34:58 +02:00 |
|
|
|
74e2936f61
|
Apply titou format
|
2019-09-19 18:48:14 +02:00 |
|
|
|
50bb65cbe8
|
Update format
|
2019-09-17 17:19:00 +02:00 |
|
|
|
bebaa45c09
|
Update proposition
|
2019-09-17 15:32:49 +02:00 |
|
|
|
40059dde0e
|
Proposition of a new format with geometry
|
2019-09-16 17:08:01 +02:00 |
|
|
|
f636b762b3
|
Add Code value for each data file
|
2019-09-16 12:17:12 +02:00 |
|
|
|
1552154fb6
|
Add geometry to data files
|
2019-09-16 12:03:45 +02:00 |
|
