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Commit Graph

575 Commits

Author SHA1 Message Date
6f2e635e26 Fix hexatriene geom 2020-10-27 16:48:46 +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
f6b222dd98 Fix non-d are Single 2020-10-21 14:18:21 +02:00
6c1579cde0 Fix spaces in \ce{HCP} 2020-10-13 17:26:32 +02:00
ffa5bf89c3 Improve assert readability 2020-10-13 11:26:03 +02:00
0ff21cc962 Fix EnumUltils.GetFlags 2020-10-12 16:49:35 +02:00
d6e25687a5 Fix excitationTypes enum shift 2020-10-12 16:45:26 +02:00
efb2f8dbe3 Fix \Sigma^+ 2020-10-12 10:31:22 +02:00
7f5a84e19d Fix sampleplot parameters not coresponding to the legend 2020-10-09 11:08:15 +02:00
a973526f20 Fix Oscillator strength typo 2020-10-08 18:36:03 +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