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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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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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66e47a46ee
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Fix FC
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2020-03-15 17:49:22 +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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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
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2020-02-26 16:23:59 +01:00 |
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50c814b612
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Fix formaldehyde
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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
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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
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2020-02-17 11:34:20 +01:00 |
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066eb34e1e
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Add pyrimidine
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2020-02-17 11:34:20 +01:00 |
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3d736c5352
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Add pyridine
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2020-02-17 11:34:20 +01:00 |
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2d6f7603d0
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Add pyridazine
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2020-02-17 11:34:20 +01:00 |
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c0f03027ff
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Add tertrazine
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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
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Add benzene
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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
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Add imidazole
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2020-02-17 11:34:20 +01:00 |
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596494dfa2
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Add cyclopentadiene
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2020-02-17 11:34:20 +01:00 |
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24a315c95d
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Add pyrrole
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2020-02-17 11:34:20 +01:00 |
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1a7bbb4a0a
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Add furan
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2020-02-17 11:34:20 +01:00 |
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c6752cc399
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Add thiopropynal
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2020-02-17 11:34:20 +01:00 |
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3e9b1f2409
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Add thioacetone
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2020-02-17 11:34:20 +01:00 |
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3ace3f5b57
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Add propynal
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2020-02-17 11:34:20 +01:00 |
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0dd4192e5e
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Add isobutene
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2020-02-17 11:34:20 +01:00 |
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5fbeceb3b2
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Add cyanoformaldehyde
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2020-02-17 11:34:20 +01:00 |
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d3097ba650
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Add acetone
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2020-02-17 11:34:20 +01:00 |
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3a30dff715
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Add glyoxal
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2020-02-17 11:34:20 +01:00 |
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85db06c9eb
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Add butadiene
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2020-02-17 11:34:20 +01:00 |
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dc8b8aa11d
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Add acrolein
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2020-02-17 11:34:20 +01:00 |
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a879e34ad9
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Add methylenecyclopropene
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2020-02-17 11:34:20 +01:00 |
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88c248a9b1
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Add cyclopropenethione
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2020-02-17 11:34:20 +01:00 |
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0df188795f
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Add cyclopropenone
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2020-02-17 11:34:20 +01:00 |
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f72d203ad0
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Add diacetylene
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2020-02-17 11:34:20 +01:00 |
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5624a86b94
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Add cyanogen
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2020-02-17 11:34:20 +01:00 |
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84f8aa7797
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Add cyanoacetylene
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2020-02-17 11:34:20 +01:00 |
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3392541191
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Fix diacetylene
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2020-02-17 11:34:19 +01:00 |
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ea1a3306ee
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Add DOI for TBE
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2020-02-17 11:34:19 +01:00 |
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d1d3661d48
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Add missing geometry and code
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2020-02-17 11:34:19 +01:00 |
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84d4baa59b
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Continue to fix experimental
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2020-02-17 11:31:07 +01:00 |
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85dac2e65e
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Fix TBE
|
2020-02-17 11:31:07 +01:00 |
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fb4d176a99
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Delete other Litt
|
2020-02-17 11:28:58 +01:00 |
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cd67226101
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Fix experimental
|
2020-02-17 11:28:58 +01:00 |
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b5fac54f04
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Add TBE
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2020-02-17 11:28:58 +01:00 |
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024b89a49c
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Add DOI
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2020-02-17 11:28:58 +01:00 |
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720948ecab
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Add triazine
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2020-02-17 11:28:58 +01:00 |
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a28572d050
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Pyrimidine
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2020-02-17 11:28:58 +01:00 |
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c7aac0a186
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Remove data.tex file
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2020-02-17 11:28:58 +01:00 |
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96428182c3
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Add pyridine
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2020-02-17 11:28:58 +01:00 |
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4337428fe4
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Add pyridazine
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2020-02-17 11:28:58 +01:00 |
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c61f6cd36c
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Add tetrazine
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2020-02-17 11:28:58 +01:00 |
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24940ab48d
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Add pyrazine
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2020-02-17 11:28:58 +01:00 |
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857221f092
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Add benzene
|
2020-02-17 11:28:58 +01:00 |
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00ee3f188b
|
Add thiophene
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2020-02-17 11:28:58 +01:00 |
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2270f28a7f
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Add imidazole
|
2020-02-17 11:28:58 +01:00 |
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aba42a9751
|
Add cyclopentadiene
|
2020-02-17 11:28:58 +01:00 |
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3fb8361014
|
Add pyrrole
|
2020-02-17 11:28:58 +01:00 |
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7dee833add
|
Add furan
|
2020-02-17 11:28:58 +01:00 |
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07c8e3a0ab
|
Add thiopropynal
|
2020-02-17 11:28:58 +01:00 |
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11d2354d74
|
Add propynal
|
2020-02-17 11:28:58 +01:00 |
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28ecf30f80
|
Add isobutene
|
2020-02-17 11:28:57 +01:00 |
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542e3de106
|
Add cyanoformaldehyde
|
2020-02-17 11:28:57 +01:00 |
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f7680ae56a
|
Add acetone
|
2020-02-17 11:28:57 +01:00 |
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f014a97046
|
Add glyoxal
|
2020-02-17 11:28:57 +01:00 |
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c897c5e1ff
|
Butadiene
|
2020-02-17 11:28:57 +01:00 |
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e47ac623d4
|
Add acrolein
|
2020-02-17 11:28:57 +01:00 |
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3375225cdb
|
Add methylenecyclopropene
|
2020-02-17 11:28:57 +01:00 |
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|
69a4e66dd2
|
Add cyclopropenethione
|
2020-02-17 11:28:57 +01:00 |
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c1f44caa40
|
Add cyclopropenone
|
2020-02-17 11:28:57 +01:00 |
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057ae066f7
|
Add diacetylene
|
2020-02-17 11:28:57 +01:00 |
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|
b3e470bbd8
|
Fix aug
|
2020-02-17 11:28:57 +01:00 |
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a21d98b0ea
|
Add data for cyanogen
|
2020-02-17 11:28:57 +01:00 |
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e86f954830
|
Add data for cyanoacetylene for QUEST#3
|
2020-02-17 11:28:57 +01:00 |
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