|
|
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 |
|
|
|
f0905e68ad
|
Update sample plot
|
2020-10-02 10:05:12 +02:00 |
|
|
|
423db2ff9c
|
Fix typo in sample plot filename
|
2020-10-02 10:03:43 +02:00 |
|
|
|
7bf1d262e8
|
Fix carbon monoxide
|
2020-10-02 09:58:01 +02:00 |
|
|
|
8fbbd8f5ee
|
Add favicon
|
2020-10-01 15:50:29 +02:00 |
|
|
|
5aa52dfb9f
|
Fix typo for symmetry
|
2020-09-30 14:18:34 +02:00 |
|
|
|
8c1b5b541c
|
Fix multiplicity is int
|
2020-09-30 14:09:44 +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 |
|
|
|
3088f44e9e
|
Add count Array extension
|
2020-09-29 11:29:40 +02:00 |
|
|
|
7bfa5b6f03
|
Merge branch 'readXYZ'
|
2020-09-28 16:25:31 +02:00 |
|
|
|
2e01ca99d2
|
Fix molecules metadata
|
2020-09-28 16:13:00 +02:00 |
|
|
|
85ab5b9968
|
Change geometries handling
|
2020-09-28 15:40:11 +02:00 |
|
|
|
a65fe57d35
|
Merge branch 'master' into readXYZ
|
2020-09-28 10:36:31 +02:00 |
|
|
|
9d046e1f01
|
Fix hydrogen_sulfide.xyz missing
|
2020-09-28 10:36:11 +02:00 |
|
|
|
b717bd302b
|
Merge branch 'master' into readXYZ
|
2020-09-28 09:33:37 +02:00 |
|
|
|
32b518c8f4
|
Add mhchemCE utility
|
2020-09-28 09:31:11 +02:00 |
|
|
|
21ff5e0129
|
Update index for symmetry in geometry parser
|
2020-09-27 17:11:10 +02:00 |
|
|
|
503c18fd32
|
Merge branch 'master' into readXYZ
|
2020-09-27 17:08:51 +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 |
|
|
|
5008110f99
|
Use ChemDoodle to read geometries
|
2020-09-24 18:39:10 +02:00 |
|
|
|
54d883e64b
|
Fix findAllIndexes
|
2020-09-24 18:38:45 +02:00 |
|
|
|
1119c6c9e5
|
Add findAllIndexes Array extension
|
2020-09-24 16:56:51 +02:00 |
|
|
|
414b0a3b16
|
Add ChemDoodleWeb
|
2020-09-24 16:55:51 +02:00 |
|
|
|
6ad145ba0e
|
Remove unnescesary function name for ArrayExtensions
|
2020-09-24 16:53:11 +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 |
|
|
|
99cb672fd1
|
Fix missing comma
|
2020-09-22 15:06:43 +02:00 |
|
|
|
3c2d873458
|
Replace must by should in unsafe assetion
|
2020-09-22 15:04:33 +02:00 |
|
|
|
ef01cced39
|
Add ex.initial != ex.final assertion in debug mode
|
2020-09-22 15:03:37 +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 |
|
|
|
2e2404747d
|
Fix CopyExcitationsTypeFrom assertion
|
2020-09-22 13:53:53 +02:00 |
|
|
|
07a389de77
|
Oscilator forces becomes Oscilator strenght
|
2020-09-22 10:05:05 +02:00 |
|
|
|
1fe9de068b
|
Some index fixes in data excitations
|
2020-09-21 17:03:58 +02:00 |
|
