|
|
315d6672d7
|
Merge branch 'newDataOldQuest'
|
2020-10-27 17:26:52 +01:00 |
|
|
|
0bc6cd46b3
|
Merge branch 'newDataOldQuest' of git.irsamc.ups-tlse.fr:mveril/exdatabaseLCPQ into newDataOldQuest
|
2020-10-27 17:26:32 +01:00 |
|
|
|
2c3a93ac29
|
Add missing geometry metadata
|
2020-10-27 17:26:26 +01:00 |
|
|
|
9687a69941
|
Fix alignment in pyrimidine.xyz
|
2020-10-27 17:14:16 +01:00 |
|
|
|
64ed732cae
|
Merge branch 'master' into newDataOldQuest
|
2020-10-27 17:08:45 +01:00 |
|
|
|
e0a4d09cea
|
Fix ,, in xyz
|
2020-10-27 17:08:25 +01:00 |
|
|
|
77c8ecf5b1
|
Merge branch 'master' into newDataOldQuest
|
2020-10-27 16:49:24 +01:00 |
|
|
|
6f2e635e26
|
Fix hexatriene geom
|
2020-10-27 16:48:46 +01:00 |
|
|
|
4ab3c1178b
|
Merge branch 'master' into newDataOldQuest
|
2020-10-27 15:15:50 +01:00 |
|
|
|
e70e6c2bef
|
Remove ADC data already provided by the ADC paper
|
2020-10-27 15:15:36 +01:00 |
|
|
|
221c4bf70e
|
Add geometry and xyz for octatetraene
|
2020-10-27 09:18:43 +01:00 |
|
|
|
564fec1398
|
Fix initial state for octatetraene
|
2020-10-27 09:06:04 +01:00 |
|
|
|
6647785d34
|
Denis new data
|
2020-10-24 17:29:27 +02:00 |
|
|
|
2aebccc215
|
New \sigma \rightarrow \pi^\star fix
|
2020-10-20 17:40:41 +02:00 |
|
|
|
a32c93f39d
|
Denis fix
|
2020-10-19 18:52:09 +02:00 |
|
|
|
eb51524b91
|
Fix transition types
|
2020-10-16 17:34:32 +02:00 |
|
|
|
2885596bfa
|
Merge branch 'master' into newDataOldQuest
|
2020-10-13 17:31:09 +02:00 |
|
|
|
6c1579cde0
|
Fix spaces in \ce{HCP}
|
2020-10-13 17:26:32 +02:00 |
|
|
|
8db4922cde
|
Fix Oscillator strength for QUEST#5 paper addon
|
2020-10-12 17:22:27 +02:00 |
|
|
|
28cf428d01
|
Merge branch 'master' into newDataOldQuest
|
2020-10-12 10:36:36 +02:00 |
|
|
|
efb2f8dbe3
|
Fix \Sigma^+
|
2020-10-12 10:31:22 +02:00 |
|
|
|
83f8d98616
|
Merge branch 'master' into newDataOldQuest
|
2020-10-12 09:53:35 +02:00 |
|
|
|
a973526f20
|
Fix Oscillator strength typo
|
2020-10-08 18:36:03 +02:00 |
|
|
|
fd09643704
|
Add missing set parameter
|
2020-10-06 13:12:18 +02:00 |
|
|
|
39b4f085a7
|
Fix difluorodiazieine
|
2020-10-06 13:11:19 +02:00 |
|
|
|
286787c2df
|
Update index
|
2020-10-06 09:41:07 +02:00 |
|
|
|
b7d56c2df1
|
Add new data from XLS file
|
2020-10-05 17:30:21 +02:00 |
|
|
|
7bf1d262e8
|
Fix carbon monoxide
|
2020-10-02 09:58:01 +02:00 |
|
|
|
a10607bc54
|
Fix thioacetone.xyz
|
2020-09-29 15:41:50 +02:00 |
|
|
|
cf6a49913e
|
Fix Hydrogen_Chloride
|
2020-09-29 15:39:42 +02:00 |
|
|
|
5ed2e8f8d6
|
Add geometry for diazirine
|
2020-09-29 14:05:05 +02:00 |
|
|
|
88f3c59c97
|
Fix tetrazine geometry
|
2020-09-29 12:54:51 +02:00 |
|
|
|
2e01ca99d2
|
Fix molecules metadata
|
2020-09-28 16:13:00 +02:00 |
|
|
|
9d046e1f01
|
Fix hydrogen_sulfide.xyz missing
|
2020-09-28 10:36:11 +02:00 |
|
|
|
d77fb78cc9
|
Add molecule parameter to each XYZ
|
2020-09-27 17:08:30 +02:00 |
|
|
|
f45f0f0436
|
Fix BeF filename case
|
2020-09-27 16:27:43 +02:00 |
|
|
|
5736776d73
|
Fix cyanogen.xyz GS
|
2020-09-27 13:44:01 +02:00 |
|
|
|
58d55cefe6
|
Move QUEST#5 structures to the right place
|
2020-09-24 16:05:47 +02:00 |
|
|
|
a15ed69954
|
Add QUEST#3 ADC(2.5) data
|
2020-09-23 18:42:28 +02:00 |
|
|
|
fb63d930b9
|
Add fluorescence data for ADC(2.5) QUEST#1
|
2020-09-23 18:39:26 +02:00 |
|
|
|
27bdd91696
|
Fix ADC(2.5) for QUEST#1,1
|
2020-09-23 15:52:12 +02:00 |
|
|
|
076d9b17e6
|
Fix nitroxyl \pi \rightarrow 3p
|
2020-09-22 14:56:38 +02:00 |
|
|
|
afb6d54e96
|
fix unwanted parenthesis
|
2020-09-22 14:51:38 +02:00 |
|
|
|
e629f62519
|
Fix acrolein n->3s
|
2020-09-22 14:40:53 +02:00 |
|
|
|
460b6083ba
|
Fix nitrosomethane 3s/3p
|
2020-09-22 14:35:02 +02:00 |
|
|
|
8d34a79dd1
|
Fix 1 ^1A^\prime 1 ^1A^\prime
|
2020-09-22 14:30:51 +02:00 |
|
|
|
867733f945
|
Fix nitrosomethane
|
2020-09-22 14:21:57 +02:00 |
|
|
|
933423c9e2
|
Fix formamide FCI
|
2020-09-22 14:21:35 +02:00 |
|
|
|
37cf2f9d2f
|
Fix dinitrogen TBE
|
2020-09-22 14:21:18 +02:00 |
|
|
|
07a389de77
|
Oscilator forces becomes Oscilator strenght
|
2020-09-22 10:05:05 +02:00 |
|
