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4ab3c1178b
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Merge branch 'master' into newDataOldQuest
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2020-10-27 15:15:50 +01:00 |
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e70e6c2bef
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Remove ADC data already provided by the ADC paper
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2020-10-27 15:15:36 +01:00 |
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221c4bf70e
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Add geometry and xyz for octatetraene
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2020-10-27 09:18:43 +01:00 |
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564fec1398
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Fix initial state for octatetraene
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2020-10-27 09:06:04 +01:00 |
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6647785d34
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Denis new data
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2020-10-24 17:29:27 +02:00 |
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eb51524b91
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Fix transition types
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2020-10-16 17:34:32 +02:00 |
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2885596bfa
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Merge branch 'master' into newDataOldQuest
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2020-10-13 17:31:09 +02:00 |
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6c1579cde0
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Fix spaces in \ce{HCP}
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2020-10-13 17:26:32 +02:00 |
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8db4922cde
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Fix Oscillator strength for QUEST#5 paper addon
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2020-10-12 17:22:27 +02:00 |
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28cf428d01
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Merge branch 'master' into newDataOldQuest
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2020-10-12 10:36:36 +02:00 |
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efb2f8dbe3
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Fix \Sigma^+
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2020-10-12 10:31:22 +02:00 |
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83f8d98616
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Merge branch 'master' into newDataOldQuest
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2020-10-12 09:53:35 +02:00 |
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a973526f20
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Fix Oscillator strength typo
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2020-10-08 18:36:03 +02:00 |
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fd09643704
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Add missing set parameter
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2020-10-06 13:12:18 +02:00 |
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39b4f085a7
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Fix difluorodiazieine
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2020-10-06 13:11:19 +02:00 |
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286787c2df
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Update index
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2020-10-06 09:41:07 +02:00 |
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b7d56c2df1
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Add new data from XLS file
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2020-10-05 17:30:21 +02:00 |
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7bf1d262e8
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Fix carbon monoxide
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2020-10-02 09:58:01 +02:00 |
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a10607bc54
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Fix thioacetone.xyz
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2020-09-29 15:41:50 +02:00 |
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cf6a49913e
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Fix Hydrogen_Chloride
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2020-09-29 15:39:42 +02:00 |
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5ed2e8f8d6
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Add geometry for diazirine
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2020-09-29 14:05:05 +02:00 |
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88f3c59c97
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Fix tetrazine geometry
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2020-09-29 12:54:51 +02:00 |
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2e01ca99d2
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Fix molecules metadata
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2020-09-28 16:13:00 +02:00 |
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9d046e1f01
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Fix hydrogen_sulfide.xyz missing
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2020-09-28 10:36:11 +02:00 |
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d77fb78cc9
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Add molecule parameter to each XYZ
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2020-09-27 17:08:30 +02:00 |
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f45f0f0436
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Fix BeF filename case
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2020-09-27 16:27:43 +02:00 |
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5736776d73
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Fix cyanogen.xyz GS
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2020-09-27 13:44:01 +02:00 |
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58d55cefe6
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Move QUEST#5 structures to the right place
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2020-09-24 16:05:47 +02:00 |
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a15ed69954
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Add QUEST#3 ADC(2.5) data
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2020-09-23 18:42:28 +02:00 |
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fb63d930b9
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Add fluorescence data for ADC(2.5) QUEST#1
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2020-09-23 18:39:26 +02:00 |
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27bdd91696
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Fix ADC(2.5) for QUEST#1,1
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2020-09-23 15:52:12 +02:00 |
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076d9b17e6
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Fix nitroxyl \pi \rightarrow 3p
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2020-09-22 14:56:38 +02:00 |
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afb6d54e96
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fix unwanted parenthesis
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2020-09-22 14:51:38 +02:00 |
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e629f62519
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Fix acrolein n->3s
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2020-09-22 14:40:53 +02:00 |
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460b6083ba
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Fix nitrosomethane 3s/3p
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2020-09-22 14:35:02 +02:00 |
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8d34a79dd1
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Fix 1 ^1A^\prime 1 ^1A^\prime
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2020-09-22 14:30:51 +02:00 |
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867733f945
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Fix nitrosomethane
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2020-09-22 14:21:57 +02:00 |
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933423c9e2
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Fix formamide FCI
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2020-09-22 14:21:35 +02:00 |
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37cf2f9d2f
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Fix dinitrogen TBE
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2020-09-22 14:21:18 +02:00 |
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07a389de77
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Oscilator forces becomes Oscilator strenght
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2020-09-22 10:05:05 +02:00 |
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1fe9de068b
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Some index fixes in data excitations
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2020-09-21 17:03:58 +02:00 |
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a84c5884ec
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rm Benzene CASPT2 lit.
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2020-09-21 11:13:06 +02:00 |
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8e109f6000
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Fix TBE water
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2020-09-21 11:00:57 +02:00 |
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882c05b0e4
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Fix cyclopropenethione
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2020-09-21 10:07:22 +02:00 |
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dbd8facf06
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Change sets handling
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2020-09-20 17:54:16 +02:00 |
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537d627fbf
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Add ADC(2.5) for QUEST#3 addon
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2020-09-15 15:27:25 +02:00 |
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736221223c
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Add code for QUEST#3 ADC addon
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2020-09-15 15:22:02 +02:00 |
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69cd916909
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Merge branch 'master' into ADC
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2020-09-15 15:21:15 +02:00 |
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dfb6a2a14a
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Add code for QUEST#3 ADC
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2020-09-15 15:21:02 +02:00 |
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e08001afb8
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Merge branch 'master' into ADC
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2020-09-15 13:02:07 +02:00 |
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