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0229201240
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Simplify A_g A_u B_g and B_u
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2020-06-20 13:37:53 +02:00 |
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316ff217c2
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Fix ethylene and pyrazine
|
2020-06-20 13:33:39 +02:00 |
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acb110ba23
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Fix benzene
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2020-06-20 12:06:07 +02:00 |
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3ec9a2e6f4
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Fix f value for dinitrogen
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2020-06-15 17:00:23 +02:00 |
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b78e64bb95
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Merge branch 'master' into QUEST4
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2020-06-08 16:22:54 +02:00 |
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3d26ffeba9
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Fix initial state for hydrogen chloride
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2020-06-05 16:12:09 +02:00 |
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ce39913769
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Fix initial states
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2020-06-05 16:09:47 +02:00 |
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8bcc80aa48
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Merge branch 'master' into QUEST4
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2020-05-27 17:31:26 +02:00 |
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0aa6067c64
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Fix hydrogen chloride initial state
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2020-05-27 17:31:06 +02:00 |
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58a455cd78
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Fix Sigma initial states
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2020-05-27 10:00:13 +02:00 |
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5eb77d162d
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Merge branch 'master' into QUEST4
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2020-05-22 15:29:57 +02:00 |
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9b57d18319
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Fix initial state
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2020-05-22 15:27:35 +02:00 |
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91be4457e2
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Replace by the correct DOI for QUEST#4
|
2020-05-13 16:25:11 +02:00 |
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3864ab2776
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Add QUEST#4 data files
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2020-04-30 15:20:39 +02:00 |
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b28a783e5d
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Fix generated files for QUEST#2
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2020-04-09 15:08:49 +02:00 |
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faef08c79f
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Remove unnescesary files
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2020-04-08 15:30:13 +02:00 |
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d50b3b5eca
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Add the best %T1 to TBE
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2020-04-02 17:13:15 +02:00 |
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29f4936345
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Fix symmetry for the second excitation of TBE CBS of benzene
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2020-03-31 14:31:19 +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
|
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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9a0809606f
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Add data from table 1
|
2020-03-26 16:30:20 +01:00 |
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110d8e9819
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Add CBS to experimental
|
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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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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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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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
|
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)
|
2020-03-11 10:52:16 +01:00 |
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14446864b5
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Fix unsafe
|
2020-03-11 10:34:19 +01:00 |
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fc44b1e391
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Fix QUEST#1
|
2020-03-10 19:34:50 +01:00 |
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fcf71efa1e
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Regenerate QUEST#1
|
2020-03-10 18:31:13 +01:00 |
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477be17a5a
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Fix empty files
|
2020-03-07 13:12:54 +01:00 |
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8cd5a984c4
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Fix QUEST#3
|
2020-03-07 12:45:37 +01:00 |
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f30d271ae7
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Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
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ff248558fb
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Fix \prime
|
2020-02-28 18:25:51 +01:00 |
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0ecb6a26f6
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Merge branch 'TBE' into QUEST#3
|
2020-02-28 16:10:26 +01:00 |
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e10ade912a
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fix file name for streptocyanine-C1
|
2020-02-28 16:04:44 +01:00 |
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0d2cf406e1
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Fix doublon
|
2020-02-27 15:14:42 +01:00 |
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2f3fd46f46
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Fix carbon monxide data
|
2020-02-27 13:11:58 +01:00 |
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e5c5f120e0
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Fix doublon
|
2020-02-27 12:43:18 +01:00 |
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85d48a336e
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Fix infinity doublon
|
2020-02-27 12:11:00 +01:00 |
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559c8d5eb7
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Fix bug in nitrosomethane
|
2020-02-27 10:28:08 +01:00 |
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a986d9ae72
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Fix some files
|
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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c9bea63f51
|
Replace formaldehyde
|
2020-02-19 17:14:27 +01:00 |
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5fd4ad54c5
|
Use LaTeX standard for \prime
|
2020-02-17 13:25:15 +01:00 |
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1c680f819c
|
Fix state number
|
2020-02-17 12:42:25 +01:00 |
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64b78ec3bf
|
Add acetone exp missing file
|
2020-02-17 11:35:26 +01:00 |
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8065db3929
|
Add missing data for new files
|
2020-02-17 11:34:21 +01:00 |
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a9902def31
|
Add last table
|
2020-02-17 11:34:21 +01:00 |
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051f014a3c
|
Add diacetylene
|
2020-02-17 11:34:20 +01:00 |
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42d024d0e3
|
Add cyanogen
|
2020-02-17 11:34:20 +01:00 |
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e7847ae678
|
Add cyanoacetylene
|
2020-02-17 11:34:20 +01:00 |
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718ac47690
|
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
|
Add pyridazine
|
2020-02-17 11:34:20 +01:00 |
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c0f03027ff
|
Add tertrazine
|
2020-02-17 11:34:20 +01:00 |
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76ed53514e
|
Add pyrazine
|
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
|
Add thiophene
|
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
|
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
|
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
|
Add propynal
|
2020-02-17 11:34:20 +01:00 |
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|
0dd4192e5e
|
Add isobutene
|
2020-02-17 11:34:20 +01:00 |
|
|
|
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 |
|
|
|
3392541191
|
Fix diacetylene
|
2020-02-17 11:34:19 +01:00 |
|
|
|
ea1a3306ee
|
Add DOI for TBE
|
2020-02-17 11:34:19 +01:00 |
|
|
|
d1d3661d48
|
Add missing geometry and code
|
2020-02-17 11:34:19 +01:00 |
|
|
|
84d4baa59b
|
Continue to fix experimental
|
2020-02-17 11:31:07 +01:00 |
|
|
|
85dac2e65e
|
Fix TBE
|
2020-02-17 11:31:07 +01:00 |
|
|
|
fb4d176a99
|
Delete other Litt
|
2020-02-17 11:28:58 +01:00 |
|
|
|
cd67226101
|
Fix experimental
|
2020-02-17 11:28:58 +01:00 |
|
|
|
b5fac54f04
|
Add TBE
|
2020-02-17 11:28:58 +01:00 |
|
|
|
024b89a49c
|
Add DOI
|
2020-02-17 11:28:58 +01:00 |
|
|
|
720948ecab
|
Add triazine
|
2020-02-17 11:28:58 +01:00 |
|
|
|
a28572d050
|
Pyrimidine
|
2020-02-17 11:28:58 +01:00 |
|
|
|
96428182c3
|
Add pyridine
|
2020-02-17 11:28:58 +01:00 |
|
|
|
4337428fe4
|
Add pyridazine
|
2020-02-17 11:28:58 +01:00 |
|
|
|
c61f6cd36c
|
Add tetrazine
|
2020-02-17 11:28:58 +01:00 |
|
