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0dc9adaa76
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Merge branch 'master' into QUEST2
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2020-03-31 14:26:09 +02:00 |
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a5886352fe
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Fix bug when excitation type is empty
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2020-03-31 14:24:01 +02:00 |
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cbe41a3cbd
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Merge branch 'master' into QUEST2
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2020-03-30 16:37:34 +02:00 |
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53abf1f278
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Remove isCorrectedTBE function
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2020-03-30 16:36:42 +02:00 |
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6d117915f5
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Remove T1>50 assetion for QUEST#2
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2020-03-30 15:49:44 +02:00 |
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cb70bcdc6b
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Add TBE
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2020-03-28 16:13:00 +01:00 |
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5db9a8d640
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Use "double" prefix to prevent same file names for datafiles
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2020-03-28 13:23:46 +01:00 |
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14ed96134d
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Fix symmetry alignment for QUEST#2
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2020-03-27 14:44:57 +01:00 |
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1fe9da3287
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Merge branch 'master' into QUEST2
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2020-03-27 14:35:50 +01:00 |
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caf0ef124f
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Fix first symmetry alignment
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2020-03-27 14:35:01 +01:00 |
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789adff686
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Fix carbon_dimer symmetry
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2020-03-27 14:13:27 +01:00 |
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a4c146ba1d
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Delete unnecessary files
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2020-03-27 14:11:15 +01:00 |
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d2da9e987b
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Fix carbon dimer symmetry
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2020-03-27 11:46:56 +01:00 |
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76d4582c83
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Fix doublon assertion
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2020-03-26 17:58:27 +01:00 |
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f1f980be31
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Merge branch 'master' into QUEST2
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2020-03-26 17:54:07 +01:00 |
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79b66f33cd
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Fix doublon assertion
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2020-03-26 17:53:42 +01:00 |
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33cd88d8bb
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Merge branch 'master' into QUEST2
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2020-03-26 17:45:14 +01:00 |
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52f536a654
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Fix RequestHeader
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2020-03-26 17:44:44 +01:00 |
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9a0809606f
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Add data from table 1
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2020-03-26 16:30:20 +01:00 |
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b171001b38
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Remove cache for text files
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2020-03-20 11:10:56 +01:00 |
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b9919ef184
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Change excitationTypes names
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2020-03-20 11:09:48 +01:00 |
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110d8e9819
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Add CBS to experimental
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2020-03-20 10:32:24 +01:00 |
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24079012e8
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Delete active space data
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2020-03-20 10:28:33 +01:00 |
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c771568bb5
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Merge branch 'QUEST#1' into QUEST#3
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2020-03-19 18:07:02 +01:00 |
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9bce112b27
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Better design for publication page
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2020-03-19 18:06:29 +01:00 |
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c78ec858fb
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Merge branch 'QUEST#1' into QUEST#3
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2020-03-19 16:27:17 +01:00 |
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9d3c413239
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Fix double are unsafe
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2020-03-19 16:26:51 +01:00 |
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655a30d78f
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Add "The Quest for Highly Accurate Excitation Energies: A Computational Perspective review" to other publications
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2020-03-18 15:34:59 +01:00 |
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78aea33f81
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Merge branch 'QUEST#1' into QUEST#3
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2020-03-18 15:02:20 +01:00 |
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ac60bbb978
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Merge branch 'publis.yaml' into TBE
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2020-03-18 14:54:37 +01:00 |
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b6d180c933
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Delete old file format
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2020-03-18 14:27:47 +01:00 |
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cc9e167726
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Fix formaldehyde STEOM bad method
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2020-03-17 19:00:44 +01:00 |
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622a7dae6a
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Fix T1 and oscilatorForces inversion
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2020-03-17 14:00:31 +01:00 |
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97f25af23d
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Add unsafe assertion
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2020-03-17 13:48:42 +01:00 |
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66e47a46ee
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Fix FC
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2020-03-15 17:49:22 +01:00 |
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df21468622
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Add assertions
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2020-03-14 17:29:47 +01:00 |
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91781b1c1d
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Fix number for nitrosomethane CC3 6-31+G(d)
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2020-03-11 10:52:16 +01:00 |
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14446864b5
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Fix unsafe
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2020-03-11 10:34:19 +01:00 |
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fc44b1e391
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Fix QUEST#1
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2020-03-10 19:34:50 +01:00 |
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fcf71efa1e
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Regenerate QUEST#1
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2020-03-10 18:31:13 +01:00 |
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fdc573d9cf
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Merge branch 'TBE' into QUEST#3
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2020-03-08 16:17:29 +01:00 |
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828fa5cf6c
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Add description class and simplify lables
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2020-03-08 16:17:04 +01:00 |
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477be17a5a
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Fix empty files
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2020-03-07 13:12:54 +01:00 |
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8cd5a984c4
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Fix QUEST#3
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2020-03-07 12:45:37 +01:00 |
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f30d271ae7
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Regenerate QUEST#3
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2020-03-05 14:53:51 +01:00 |
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ff248558fb
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Fix \prime
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2020-02-28 18:25:51 +01:00 |
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0ecb6a26f6
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Merge branch 'TBE' into QUEST#3
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2020-02-28 16:10:26 +01:00 |
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e10ade912a
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fix file name for streptocyanine-C1
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2020-02-28 16:04:44 +01:00 |
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0d2cf406e1
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Fix doublon
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2020-02-27 15:14:42 +01:00 |
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2f3fd46f46
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Fix carbon monxide data
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2020-02-27 13:11:58 +01:00 |
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e5c5f120e0
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Fix doublon
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2020-02-27 12:43:18 +01:00 |
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85d48a336e
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Fix infinity doublon
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2020-02-27 12:11:00 +01:00 |
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559c8d5eb7
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Fix bug in nitrosomethane
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2020-02-27 10:28:08 +01:00 |
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a986d9ae72
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Fix some files
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2020-02-27 10:23:37 +01:00 |
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ad2238c664
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Fix streptocyanine-C1
|
2020-02-26 16:23:59 +01:00 |
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e66c042d2a
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Optional separator between method and basis in toString() method
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2020-02-20 11:54:50 +01:00 |
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50c814b612
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Fix formaldehyde
|
2020-02-20 11:03:14 +01:00 |
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c9bea63f51
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Replace formaldehyde
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2020-02-19 17:14:27 +01:00 |
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5fd4ad54c5
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Use LaTeX standard for \prime
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2020-02-17 13:25:15 +01:00 |
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1c680f819c
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Fix state number
|
2020-02-17 12:42:25 +01:00 |
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64b78ec3bf
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Add acetone exp missing file
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2020-02-17 11:35:26 +01:00 |
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8065db3929
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Add missing data for new files
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2020-02-17 11:34:21 +01:00 |
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a9902def31
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Add last table
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2020-02-17 11:34:21 +01:00 |
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051f014a3c
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Add diacetylene
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2020-02-17 11:34:20 +01:00 |
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42d024d0e3
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Add cyanogen
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2020-02-17 11:34:20 +01:00 |
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e7847ae678
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Add cyanoacetylene
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2020-02-17 11:34:20 +01:00 |
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718ac47690
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Add triazine
|
2020-02-17 11:34:20 +01:00 |
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066eb34e1e
|
Add pyrimidine
|
2020-02-17 11:34:20 +01:00 |
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3d736c5352
|
Add pyridine
|
2020-02-17 11:34:20 +01:00 |
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2d6f7603d0
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Add pyridazine
|
2020-02-17 11:34:20 +01:00 |
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c0f03027ff
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Add tertrazine
|
2020-02-17 11:34:20 +01:00 |
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76ed53514e
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Add pyrazine
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2020-02-17 11:34:20 +01:00 |
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65eb9e5eda
|
Add benzene
|
2020-02-17 11:34:20 +01:00 |
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bb140e80c4
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Add thiophene
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2020-02-17 11:34:20 +01:00 |
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16b28c4abb
|
Add imidazole
|
2020-02-17 11:34:20 +01:00 |
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596494dfa2
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Add cyclopentadiene
|
2020-02-17 11:34:20 +01:00 |
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24a315c95d
|
Add pyrrole
|
2020-02-17 11:34:20 +01:00 |
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1a7bbb4a0a
|
Add furan
|
2020-02-17 11:34:20 +01:00 |
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c6752cc399
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Add thiopropynal
|
2020-02-17 11:34:20 +01:00 |
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3e9b1f2409
|
Add thioacetone
|
2020-02-17 11:34:20 +01:00 |
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3ace3f5b57
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Add propynal
|
2020-02-17 11:34:20 +01:00 |
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0dd4192e5e
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Add isobutene
|
2020-02-17 11:34:20 +01:00 |
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5fbeceb3b2
|
Add cyanoformaldehyde
|
2020-02-17 11:34:20 +01:00 |
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d3097ba650
|
Add acetone
|
2020-02-17 11:34:20 +01:00 |
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3a30dff715
|
Add glyoxal
|
2020-02-17 11:34:20 +01:00 |
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85db06c9eb
|
Add butadiene
|
2020-02-17 11:34:20 +01:00 |
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dc8b8aa11d
|
Add acrolein
|
2020-02-17 11:34:20 +01:00 |
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a879e34ad9
|
Add methylenecyclopropene
|
2020-02-17 11:34:20 +01:00 |
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88c248a9b1
|
Add cyclopropenethione
|
2020-02-17 11:34:20 +01:00 |
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0df188795f
|
Add cyclopropenone
|
2020-02-17 11:34:20 +01:00 |
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f72d203ad0
|
Add diacetylene
|
2020-02-17 11:34:20 +01:00 |
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5624a86b94
|
Add cyanogen
|
2020-02-17 11:34:20 +01:00 |
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84f8aa7797
|
Add cyanoacetylene
|
2020-02-17 11:34:20 +01:00 |
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|
3392541191
|
Fix diacetylene
|
2020-02-17 11:34:19 +01:00 |
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ea1a3306ee
|
Add DOI for TBE
|
2020-02-17 11:34:19 +01:00 |
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d1d3661d48
|
Add missing geometry and code
|
2020-02-17 11:34:19 +01:00 |
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|
84d4baa59b
|
Continue to fix experimental
|
2020-02-17 11:31:07 +01:00 |
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|
85dac2e65e
|
Fix TBE
|
2020-02-17 11:31:07 +01:00 |
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fb4d176a99
|
Delete other Litt
|
2020-02-17 11:28:58 +01:00 |
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cd67226101
|
Fix experimental
|
2020-02-17 11:28:58 +01:00 |
|
