|
|
5fbeceb3b2
|
Add cyanoformaldehyde
|
2020-02-17 11:34:20 +01:00 |
|
|
|
d3097ba650
|
Add acetone
|
2020-02-17 11:34:20 +01:00 |
|
|
|
3a30dff715
|
Add glyoxal
|
2020-02-17 11:34:20 +01:00 |
|
|
|
85db06c9eb
|
Add butadiene
|
2020-02-17 11:34:20 +01:00 |
|
|
|
dc8b8aa11d
|
Add acrolein
|
2020-02-17 11:34:20 +01:00 |
|
|
|
a879e34ad9
|
Add methylenecyclopropene
|
2020-02-17 11:34:20 +01:00 |
|
|
|
88c248a9b1
|
Add cyclopropenethione
|
2020-02-17 11:34:20 +01:00 |
|
|
|
0df188795f
|
Add cyclopropenone
|
2020-02-17 11:34:20 +01:00 |
|
|
|
f72d203ad0
|
Add diacetylene
|
2020-02-17 11:34:20 +01:00 |
|
|
|
5624a86b94
|
Add cyanogen
|
2020-02-17 11:34:20 +01:00 |
|
|
|
84f8aa7797
|
Add cyanoacetylene
|
2020-02-17 11:34:20 +01:00 |
|
|
|
3392541191
|
Fix diacetylene
|
2020-02-17 11:34:19 +01:00 |
|
|
|
ea1a3306ee
|
Add DOI for TBE
|
2020-02-17 11:34:19 +01:00 |
|
|
|
d1d3661d48
|
Add missing geometry and code
|
2020-02-17 11:34:19 +01:00 |
|
|
|
84d4baa59b
|
Continue to fix experimental
|
2020-02-17 11:31:07 +01:00 |
|
|
|
85dac2e65e
|
Fix TBE
|
2020-02-17 11:31:07 +01:00 |
|
|
|
fb4d176a99
|
Delete other Litt
|
2020-02-17 11:28:58 +01:00 |
|
|
|
cd67226101
|
Fix experimental
|
2020-02-17 11:28:58 +01:00 |
|
|
|
b5fac54f04
|
Add TBE
|
2020-02-17 11:28:58 +01:00 |
|
|
|
024b89a49c
|
Add DOI
|
2020-02-17 11:28:58 +01:00 |
|
|
|
720948ecab
|
Add triazine
|
2020-02-17 11:28:58 +01:00 |
|
|
|
a28572d050
|
Pyrimidine
|
2020-02-17 11:28:58 +01:00 |
|
|
|
96428182c3
|
Add pyridine
|
2020-02-17 11:28:58 +01:00 |
|
|
|
4337428fe4
|
Add pyridazine
|
2020-02-17 11:28:58 +01:00 |
|
|
|
c61f6cd36c
|
Add tetrazine
|
2020-02-17 11:28:58 +01:00 |
|
|
|
24940ab48d
|
Add pyrazine
|
2020-02-17 11:28:58 +01:00 |
|
|
|
857221f092
|
Add benzene
|
2020-02-17 11:28:58 +01:00 |
|
|
|
00ee3f188b
|
Add thiophene
|
2020-02-17 11:28:58 +01:00 |
|
|
|
2270f28a7f
|
Add imidazole
|
2020-02-17 11:28:58 +01:00 |
|
|
|
aba42a9751
|
Add cyclopentadiene
|
2020-02-17 11:28:58 +01:00 |
|
|
|
3fb8361014
|
Add pyrrole
|
2020-02-17 11:28:58 +01:00 |
|
|
|
7dee833add
|
Add furan
|
2020-02-17 11:28:58 +01:00 |
|
|
|
07c8e3a0ab
|
Add thiopropynal
|
2020-02-17 11:28:58 +01:00 |
|
|
|
11d2354d74
|
Add propynal
|
2020-02-17 11:28:58 +01:00 |
|
|
|
28ecf30f80
|
Add isobutene
|
2020-02-17 11:28:57 +01:00 |
|
|
|
542e3de106
|
Add cyanoformaldehyde
|
2020-02-17 11:28:57 +01:00 |
|
|
|
f7680ae56a
|
Add acetone
|
2020-02-17 11:28:57 +01:00 |
|
|
|
f014a97046
|
Add glyoxal
|
2020-02-17 11:28:57 +01:00 |
|
|
|
c897c5e1ff
|
Butadiene
|
2020-02-17 11:28:57 +01:00 |
|
|
|
e47ac623d4
|
Add acrolein
|
2020-02-17 11:28:57 +01:00 |
|
|
|
3375225cdb
|
Add methylenecyclopropene
|
2020-02-17 11:28:57 +01:00 |
|
|
|
69a4e66dd2
|
Add cyclopropenethione
|
2020-02-17 11:28:57 +01:00 |
|
|
|
c1f44caa40
|
Add cyclopropenone
|
2020-02-17 11:28:57 +01:00 |
|
|
|
057ae066f7
|
Add diacetylene
|
2020-02-17 11:28:57 +01:00 |
|
|
|
b3e470bbd8
|
Fix aug
|
2020-02-17 11:28:57 +01:00 |
|
|
|
a21d98b0ea
|
Add data for cyanogen
|
2020-02-17 11:28:57 +01:00 |
|
|
|
e86f954830
|
Add data for cyanoacetylene for QUEST#3
|
2020-02-17 11:28:57 +01:00 |
|
|
|
1a398bbb50
|
Delete file on bad branch
|
2020-02-17 10:51:58 +01:00 |
|
|
|
0aa6f80735
|
Add missing informations
|
2020-02-17 10:12:42 +01:00 |
|
|
|
6d5c17b92b
|
Add water TBE/CBS
|
2020-02-17 10:09:55 +01:00 |
|
|
|
fe6cf76a69
|
Add streptocyanine-c1
|
2020-02-17 09:53:48 +01:00 |
|
|
|
d25239ba95
|
Add missing data due to subtablesindex bug
|
2020-02-16 17:57:44 +01:00 |
|
|
|
daa62495fa
|
Add geometry and DOI
|
2020-02-15 17:43:30 +01:00 |
|
|
|
cbb0a8e219
|
Add missing files of QUEST#1
|
2020-02-15 17:40:52 +01:00 |
|
|
|
519b237d8d
|
Fix experimental typo
|
2020-02-10 12:01:31 +01:00 |
|
|
|
5e5d98fb8d
|
Fix filenames for STEOM-CCSD
|
2020-02-03 17:44:40 +01:00 |
|
|
|
c878b587f2
|
Fix filenames for CCSDR(3)
|
2020-02-03 17:43:00 +01:00 |
|
|
|
0e82af227e
|
Fix CBS filenames
|
2020-02-03 17:41:37 +01:00 |
|
|
|
e759d88c77
|
Fix CBS
|
2020-02-03 15:51:17 +01:00 |
|
|
|
f86ca7a42a
|
Fix methods names
|
2020-02-03 15:07:32 +01:00 |
|
|
|
f66426453f
|
Fix significative figures in datafiles
|
2020-02-03 13:26:26 +01:00 |
|
|
|
809271da76
|
Fix carbon monoxide typo
|
2020-01-29 17:20:34 +01:00 |
|
|
|
feea071247
|
Fix excitations for carbon monoxide
|
2020-01-29 17:20:34 +01:00 |
|
|
|
43024a98a3
|
Fix excitations for diazomethane
|
2020-01-29 17:20:34 +01:00 |
|
|
|
ed38488c26
|
Fix excitation for nitrosomethane
|
2020-01-29 17:20:34 +01:00 |
|
|
|
d60a5fb2fc
|
Fix excitation for ketene
|
2020-01-29 17:20:34 +01:00 |
|
|
|
fbbe3ac76b
|
Fix excitation for formamide
|
2020-01-29 17:20:34 +01:00 |
|
|
|
9a0eb03769
|
Fix excitation for formaldehyde
|
2020-01-29 17:20:34 +01:00 |
|
|
|
5c36e484e8
|
Set unsafe for the 2 first A' of formamide
|
2020-01-29 17:20:34 +01:00 |
|
|
|
11fdb62376
|
Set unsafe for n,n->π*,π*
|
2020-01-29 17:20:34 +01:00 |
|
|
|
71aa05ac2b
|
Fix excited state for ammonia
|
2020-01-29 17:20:34 +01:00 |
|
|
|
b875dae624
|
Fix missing code
|
2020-01-29 17:20:34 +01:00 |
|
|
|
88acab0c32
|
Fix transition for water
|
2020-01-29 17:20:34 +01:00 |
|
|
|
b9110a694c
|
Fix transition for thioformaldehyde
|
2020-01-29 17:20:34 +01:00 |
|
|
|
97b575d1bb
|
Fix transition for formaldehyde
|
2020-01-29 17:20:34 +01:00 |
|
|
|
506d6db60e
|
Fix transition for diazomethane
|
2020-01-29 17:20:34 +01:00 |
|
|
|
ddf5d97e2c
|
Fix transition for ammonia
|
2020-01-29 17:20:34 +01:00 |
|
|
|
0131432b07
|
Use ∞ symbol instead of latex
|
2020-01-29 17:20:34 +01:00 |
|
|
|
3b2776041d
|
Delete not wanted file
|
2020-01-29 17:20:34 +01:00 |
|
|
|
e4bc15babe
|
Fix bad DOI
|
2020-01-29 17:20:34 +01:00 |
|
|
|
b62e1f1a72
|
Fix infty not loadable with a rename
|
2020-01-29 17:20:34 +01:00 |
|
|
|
ceed877727
|
Add information for missing table
|
2020-01-29 17:20:34 +01:00 |
|
|
|
a1fd68d63c
|
Add missing table
|
2020-01-29 17:20:34 +01:00 |
|
|
|
a2f04156a3
|
Add code for new CC3 files
|
2020-01-29 17:20:34 +01:00 |
|
|
|
f051f48b42
|
Add geometry for new files
|
2020-01-29 17:20:34 +01:00 |
|
|
|
b50c16e001
|
Replace CC3(FC) by CC3
|
2020-01-29 17:20:34 +01:00 |
|
|
|
b29ce581d2
|
Add DOI to new datas
|
2020-01-29 17:20:34 +01:00 |
|
|
|
68eac5baf5
|
Add Larger compounds table of supporting
|
2020-01-29 17:20:34 +01:00 |
|
|
|
0da83827b0
|
Add thioformaldehyde CC3 supporting
|
2020-01-29 17:20:34 +01:00 |
|
|
|
46a96c3329
|
Add Methanimine CC3 supporting
|
2020-01-29 17:20:34 +01:00 |
|
|
|
81ad786acd
|
Add Formaldehyde CC3 supporting
|
2020-01-29 17:20:34 +01:00 |
|
|
|
ea27a61da6
|
Add Ethylene CC3 supporting
|
2020-01-29 17:20:34 +01:00 |
|
|
|
cc6f12852e
|
Add acetylene CC3 supporting
|
2020-01-29 17:20:34 +01:00 |
|
|
|
9b9fa79d88
|
Add Carbon monoxide CC3 supporting
|
2020-01-29 17:20:34 +01:00 |
|
|
|
1e6248812c
|
Fix Full FC in basis
|
2020-01-29 17:20:34 +01:00 |
|
|
|
7349f30380
|
Add Dinitrogen CC3 supporting
|
2020-01-29 17:20:34 +01:00 |
|
|
|
42f2712f67
|
Add hydrogen chloride CC3 supporting
|
2020-01-29 17:20:34 +01:00 |
|
|
|
8034c12340
|
Add ammonia CC3 supporting
|
2020-01-29 17:20:34 +01:00 |
|
|
|
ba3cc8382b
|
Add hydrogen sulfide CC3 supporting
|
2020-01-29 17:20:34 +01:00 |
|
|
|
a8b14bba72
|
Add water CC3 supporting
|
2020-01-29 17:20:34 +01:00 |
|
|
|
705bc731bc
|
Rename and fix TBE and TBE(FC)
|
2020-01-29 17:20:34 +01:00 |
|
|
|
7d2f503388
|
Add basis for TBE
|
2020-01-29 17:20:34 +01:00 |
|
|
|
3a72177129
|
Add code
|
2020-01-29 17:20:34 +01:00 |
|
|
|
8caf38678a
|
Add geometry
|
2020-01-29 17:20:34 +01:00 |
|
|
|
fc6b536cab
|
Replace method with expermental when is needed
|
2020-01-29 17:20:34 +01:00 |
|
|
|
e3fc183184
|
Add DOI
|
2020-01-29 17:20:34 +01:00 |
|
|
|
3c54772499
|
Rename exp
|
2020-01-29 17:20:34 +01:00 |
|
|
|
288a0a8650
|
Delete all Th and Theo
|
2020-01-29 17:20:34 +01:00 |
|
|
|
a650004aa9
|
Add TBE
|
2020-01-29 17:20:34 +01:00 |
|
|
|
575cb8d08c
|
Add first vertical table
|
2020-01-29 17:20:34 +01:00 |
|
|
|
ae5b602ed6
|
Add thioformaldehyde
|
2020-01-29 17:20:34 +01:00 |
|
|
|
8be807fbd5
|
Add methanimine
|
2020-01-29 17:20:34 +01:00 |
|
|
|
ed13c31f36
|
Add formaldehyde
|
2020-01-29 17:20:34 +01:00 |
|
|
|
289853ddfb
|
Add ethylene
|
2020-01-29 17:20:34 +01:00 |
|
|
|
e5a47f7ed7
|
Add acetylene
|
2020-01-29 17:20:34 +01:00 |
|
|
|
c30cb69997
|
Add carbon monoxide
|
2020-01-29 17:20:34 +01:00 |
|
|
|
8cb4cf8feb
|
Add dinitrogen
|
2020-01-29 17:20:34 +01:00 |
|
|
|
6b227943ea
|
Delete not wanted file and rename exp
|
2020-01-29 17:20:34 +01:00 |
|
|
|
02d948ea75
|
Add ammonia
|
2020-01-29 17:20:34 +01:00 |
|
|
|
0cef9b8935
|
Add Hydrogen sulfide
|
2020-01-29 17:20:34 +01:00 |
|
|
|
51651c4887
|
Rename exp and delete unnescesary files
|
2020-01-29 17:20:34 +01:00 |
|
|
|
2030daf9e9
|
Add first table
|
2020-01-29 17:20:34 +01:00 |
|
|
|
5b977b8d52
|
Delete all data
|
2020-01-29 17:20:34 +01:00 |
|
|
|
5d3719332a
|
Move files on the right place
|
2020-01-29 17:20:34 +01:00 |
|
|
|
76c04462f7
|
Fix space in file
|
2020-01-29 17:20:34 +01:00 |
|
|
|
645e7c890a
|
Fix some bugs and change { bracket to ( to fix a bug
|
2020-01-29 17:20:34 +01:00 |
|
|
|
b536174991
|
Add files for TBE
|
2020-01-29 17:20:34 +01:00 |
|
|
|
c47cc2ee28
|
Revert "Add TBE files"
This reverts commit bd88d17d776833c3fc4c764b12c460f92d0e18c6.
|
2020-01-29 17:20:34 +01:00 |
|
|
|
24bcc5bc7f
|
Add TBE files
|
2020-01-29 17:20:34 +01:00 |
|
|
|
41386795e1
|
Fix point
|
2019-11-21 10:09:29 +01:00 |
|
|
|
c16a1f5fc9
|
Add data from the first second type tabular
|
2019-11-19 14:19:45 +01:00 |
|
|
|
83a29add4c
|
Add thioformaldehyde data
|
2019-11-18 11:47:07 +01:00 |
|
|
|
b8a22cd504
|
Add methanimine data
|
2019-11-18 10:42:51 +01:00 |
|
|
|
021411bb40
|
Fix # Number Spin Symm comment
|
2019-11-17 17:43:01 +01:00 |
|
|
|
ff5aa637e2
|
Add formaldehyde absorption data
|
2019-11-17 16:25:02 +01:00 |
|
|
|
c69cac1b61
|
Add missing coode for ethylene
|
2019-11-17 14:49:11 +01:00 |
|
|
|
98f751b430
|
Add ethylene data
|
2019-11-17 14:26:54 +01:00 |
|
|
|
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 |
|
|
|
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 |
|
|
|
cb6f790e5d
|
Rename and and fix comment
|
2019-09-27 15:33:55 +02:00 |
|
|
|
cff3f653c7
|
Use a new format to separate data
|
2019-09-26 09:32:03 +02:00 |
|
