|
|
9b57d18319
|
Fix initial state
|
2020-05-22 15:27:35 +02:00 |
|
|
|
91be4457e2
|
Replace by the correct DOI for QUEST#4
|
2020-05-13 16:25:11 +02:00 |
|
|
|
3864ab2776
|
Add QUEST#4 data files
|
2020-04-30 15:20:39 +02:00 |
|
|
|
d8e4c209b3
|
Add QUEST#4 with a DOI from a random publication because the QUEST#4 DOI is not currently available
|
2020-04-30 15:19:56 +02:00 |
|
|
|
b28a783e5d
|
Fix generated files for QUEST#2
|
2020-04-09 15:08:49 +02:00 |
|
|
|
faef08c79f
|
Remove unnescesary files
|
2020-04-08 15:30:13 +02:00 |
|
|
|
d50b3b5eca
|
Add the best %T1 to TBE
|
2020-04-02 17:13:15 +02:00 |
|
|
|
29f4936345
|
Fix symmetry for the second excitation of TBE CBS of benzene
|
2020-03-31 14:31:19 +02:00 |
|
|
|
cb70bcdc6b
|
Add TBE
|
2020-03-28 16:13:00 +01:00 |
|
|
|
5db9a8d640
|
Use "double" prefix to prevent same file names for datafiles
|
2020-03-28 13:23:46 +01:00 |
|
|
|
14ed96134d
|
Fix symmetry alignment for QUEST#2
|
2020-03-27 14:44:57 +01:00 |
|
|
|
1fe9da3287
|
Merge branch 'master' into QUEST2
|
2020-03-27 14:35:50 +01:00 |
|
|
|
caf0ef124f
|
Fix first symmetry alignment
|
2020-03-27 14:35:01 +01:00 |
|
|
|
789adff686
|
Fix carbon_dimer symmetry
|
2020-03-27 14:13:27 +01:00 |
|
|
|
a4c146ba1d
|
Delete unnecessary files
|
2020-03-27 14:11:15 +01:00 |
|
|
|
d2da9e987b
|
Fix carbon dimer symmetry
|
2020-03-27 11:46:56 +01:00 |
|
|
|
9a0809606f
|
Add data from table 1
|
2020-03-26 16:30:20 +01:00 |
|
|
|
110d8e9819
|
Add CBS to experimental
|
2020-03-20 10:32:24 +01:00 |
|
|
|
24079012e8
|
Delete active space data
|
2020-03-20 10:28:33 +01:00 |
|
|
|
c78ec858fb
|
Merge branch 'QUEST#1' into QUEST#3
|
2020-03-19 16:27:17 +01:00 |
|
|
|
9d3c413239
|
Fix double are unsafe
|
2020-03-19 16:26:51 +01:00 |
|
|
|
655a30d78f
|
Add "The Quest for Highly Accurate Excitation Energies: A Computational Perspective review" to other publications
|
2020-03-18 15:34:59 +01:00 |
|
|
|
78aea33f81
|
Merge branch 'QUEST#1' into QUEST#3
|
2020-03-18 15:02:20 +01:00 |
|
|
|
ac60bbb978
|
Merge branch 'publis.yaml' into TBE
|
2020-03-18 14:54:37 +01:00 |
|
|
|
b6d180c933
|
Delete old file format
|
2020-03-18 14:27:47 +01:00 |
|
|
|
cc9e167726
|
Fix formaldehyde STEOM bad method
|
2020-03-17 19:00:44 +01:00 |
|
|
|
66e47a46ee
|
Fix FC
|
2020-03-15 17:49:22 +01:00 |
|
|
|
91781b1c1d
|
Fix number for nitrosomethane CC3 6-31+G(d)
|
2020-03-11 10:52:16 +01:00 |
|
|
|
14446864b5
|
Fix unsafe
|
2020-03-11 10:34:19 +01:00 |
|
|
|
fc44b1e391
|
Fix QUEST#1
|
2020-03-10 19:34:50 +01:00 |
|
|
|
fcf71efa1e
|
Regenerate QUEST#1
|
2020-03-10 18:31:13 +01:00 |
|
|
|
477be17a5a
|
Fix empty files
|
2020-03-07 13:12:54 +01:00 |
|
|
|
8cd5a984c4
|
Fix QUEST#3
|
2020-03-07 12:45:37 +01:00 |
|
|
|
f30d271ae7
|
Regenerate QUEST#3
|
2020-03-05 14:53:51 +01:00 |
|
|
|
ff248558fb
|
Fix \prime
|
2020-02-28 18:25:51 +01:00 |
|
|
|
0ecb6a26f6
|
Merge branch 'TBE' into QUEST#3
|
2020-02-28 16:10:26 +01:00 |
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|
|
e10ade912a
|
fix file name for streptocyanine-C1
|
2020-02-28 16:04:44 +01:00 |
|
|
|
0d2cf406e1
|
Fix doublon
|
2020-02-27 15:14:42 +01:00 |
|
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|
2f3fd46f46
|
Fix carbon monxide data
|
2020-02-27 13:11:58 +01:00 |
|
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|
e5c5f120e0
|
Fix doublon
|
2020-02-27 12:43:18 +01:00 |
|
|
|
85d48a336e
|
Fix infinity doublon
|
2020-02-27 12:11:00 +01:00 |
|
|
|
559c8d5eb7
|
Fix bug in nitrosomethane
|
2020-02-27 10:28:08 +01:00 |
|
|
|
a986d9ae72
|
Fix some files
|
2020-02-27 10:23:37 +01:00 |
|
|
|
ad2238c664
|
Fix streptocyanine-C1
|
2020-02-26 16:23:59 +01:00 |
|
|
|
50c814b612
|
Fix formaldehyde
|
2020-02-20 11:03:14 +01:00 |
|
|
|
c9bea63f51
|
Replace formaldehyde
|
2020-02-19 17:14:27 +01:00 |
|
|
|
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 |
|
|
|
64b78ec3bf
|
Add acetone exp missing file
|
2020-02-17 11:35:26 +01:00 |
|
|
|
8065db3929
|
Add missing data for new files
|
2020-02-17 11:34:21 +01:00 |
|
|
|
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 |
|
|
|
42d024d0e3
|
Add cyanogen
|
2020-02-17 11:34:20 +01:00 |
|
|
|
e7847ae678
|
Add cyanoacetylene
|
2020-02-17 11:34:20 +01:00 |
|
|
|
718ac47690
|
Add triazine
|
2020-02-17 11:34:20 +01:00 |
|
|
|
066eb34e1e
|
Add pyrimidine
|
2020-02-17 11:34:20 +01:00 |
|
|
|
3d736c5352
|
Add pyridine
|
2020-02-17 11:34:20 +01:00 |
|
|
|
2d6f7603d0
|
Add pyridazine
|
2020-02-17 11:34:20 +01:00 |
|
|
|
c0f03027ff
|
Add tertrazine
|
2020-02-17 11:34:20 +01:00 |
|
|
|
76ed53514e
|
Add pyrazine
|
2020-02-17 11:34:20 +01:00 |
|
|
|
65eb9e5eda
|
Add benzene
|
2020-02-17 11:34:20 +01:00 |
|
|
|
bb140e80c4
|
Add thiophene
|
2020-02-17 11:34:20 +01:00 |
|
|
|
16b28c4abb
|
Add imidazole
|
2020-02-17 11:34:20 +01:00 |
|
|
|
596494dfa2
|
Add cyclopentadiene
|
2020-02-17 11:34:20 +01:00 |
|
|
|
24a315c95d
|
Add pyrrole
|
2020-02-17 11:34:20 +01:00 |
|
|
|
1a7bbb4a0a
|
Add furan
|
2020-02-17 11:34:20 +01:00 |
|
|
|
c6752cc399
|
Add thiopropynal
|
2020-02-17 11:34:20 +01:00 |
|
|
|
3e9b1f2409
|
Add thioacetone
|
2020-02-17 11:34:20 +01:00 |
|
|
|
3ace3f5b57
|
Add propynal
|
2020-02-17 11:34:20 +01:00 |
|
|
|
0dd4192e5e
|
Add isobutene
|
2020-02-17 11:34:20 +01:00 |
|
|
|
5fbeceb3b2
|
Add cyanoformaldehyde
|
2020-02-17 11:34:20 +01:00 |
|
|
|
d3097ba650
|
Add acetone
|
2020-02-17 11:34:20 +01:00 |
|
|
|
3a30dff715
|
Add glyoxal
|
2020-02-17 11:34:20 +01:00 |
|
|
|
85db06c9eb
|
Add butadiene
|
2020-02-17 11:34:20 +01:00 |
|
|
|
dc8b8aa11d
|
Add acrolein
|
2020-02-17 11:34:20 +01:00 |
|
|
|
a879e34ad9
|
Add methylenecyclopropene
|
2020-02-17 11:34:20 +01:00 |
|
|
|
88c248a9b1
|
Add cyclopropenethione
|
2020-02-17 11:34:20 +01:00 |
|
|
|
0df188795f
|
Add cyclopropenone
|
2020-02-17 11:34:20 +01:00 |
|
|
|
f72d203ad0
|
Add diacetylene
|
2020-02-17 11:34:20 +01:00 |
|
|
|
5624a86b94
|
Add cyanogen
|
2020-02-17 11:34:20 +01:00 |
|
|
|
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 |
|
|
|
c7aac0a186
|
Remove data.tex file
|
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 |
|
|
|
24940ab48d
|
Add pyrazine
|
2020-02-17 11:28:58 +01:00 |
|
|
|
857221f092
|
Add benzene
|
2020-02-17 11:28:58 +01:00 |
|
|
|
00ee3f188b
|
Add thiophene
|
2020-02-17 11:28:58 +01:00 |
|
|
|
2270f28a7f
|
Add imidazole
|
2020-02-17 11:28:58 +01:00 |
|
|
|
aba42a9751
|
Add cyclopentadiene
|
2020-02-17 11:28:58 +01:00 |
|
|
|
3fb8361014
|
Add pyrrole
|
2020-02-17 11:28:58 +01:00 |
|
|
|
7dee833add
|
Add furan
|
2020-02-17 11:28:58 +01:00 |
|
|
|
07c8e3a0ab
|
Add thiopropynal
|
2020-02-17 11:28:58 +01:00 |
|
|
|
11d2354d74
|
Add propynal
|
2020-02-17 11:28:58 +01:00 |
|
|
|
28ecf30f80
|
Add isobutene
|
2020-02-17 11:28:57 +01:00 |
|
|
|
542e3de106
|
Add cyanoformaldehyde
|
2020-02-17 11:28:57 +01:00 |
|
|
|
f7680ae56a
|
Add acetone
|
2020-02-17 11:28:57 +01:00 |
|
|
|
f014a97046
|
Add glyoxal
|
2020-02-17 11:28:57 +01:00 |
|
|
|
c897c5e1ff
|
Butadiene
|
2020-02-17 11:28:57 +01:00 |
|
|
|
e47ac623d4
|
Add acrolein
|
2020-02-17 11:28:57 +01:00 |
|
|
|
3375225cdb
|
Add methylenecyclopropene
|
2020-02-17 11:28:57 +01:00 |
|
|
|
69a4e66dd2
|
Add cyclopropenethione
|
2020-02-17 11:28:57 +01:00 |
|
|
|
c1f44caa40
|
Add cyclopropenone
|
2020-02-17 11:28:57 +01:00 |
|
|
|
057ae066f7
|
Add diacetylene
|
2020-02-17 11:28:57 +01:00 |
|
|
|
b3e470bbd8
|
Fix aug
|
2020-02-17 11:28:57 +01:00 |
|
|
|
a21d98b0ea
|
Add data for cyanogen
|
2020-02-17 11:28:57 +01:00 |
|
|
|
e86f954830
|
Add data for cyanoacetylene for QUEST#3
|
2020-02-17 11:28:57 +01:00 |
|
|
|
1a398bbb50
|
Delete file on bad branch
|
2020-02-17 10:51:58 +01:00 |
|
|
|
0aa6f80735
|
Add missing informations
|
2020-02-17 10:12:42 +01:00 |
|
|
|
6d5c17b92b
|
Add water TBE/CBS
|
2020-02-17 10:09:55 +01:00 |
|
|
|
fe6cf76a69
|
Add streptocyanine-c1
|
2020-02-17 09:53:48 +01:00 |
|
|
|
d25239ba95
|
Add missing data due to subtablesindex bug
|
2020-02-16 17:57:44 +01:00 |
|
|
|
daa62495fa
|
Add geometry and DOI
|
2020-02-15 17:43:30 +01:00 |
|
|
|
cbb0a8e219
|
Add missing files of QUEST#1
|
2020-02-15 17:40:52 +01:00 |
|
|
|
5fb1b4252c
|
Use JSYAML and apply changes
|
2020-02-15 11:19:36 +01:00 |
|
|
|
e7506344c4
|
Add yaml
|
2020-02-14 16:30:30 +01:00 |
|
|
|
519b237d8d
|
Fix experimental typo
|
2020-02-10 12:01:31 +01:00 |
|
|
|
bb475a0ec3
|
Add reference for QUEST#3
|
2020-02-04 12:11:08 +01:00 |
|
|
|
5392b9ee53
|
Fix filenames in fluo
|
2020-02-03 17:47:19 +01:00 |
|
|
|
5e5d98fb8d
|
Fix filenames for STEOM-CCSD
|
2020-02-03 17:44:40 +01:00 |
|
|
|
c878b587f2
|
Fix filenames for CCSDR(3)
|
2020-02-03 17:43:00 +01:00 |
|
|
|
0e82af227e
|
Fix CBS filenames
|
2020-02-03 17:41:37 +01:00 |
|
|
|
e759d88c77
|
Fix CBS
|
2020-02-03 15:51:17 +01:00 |
|
|
|
f86ca7a42a
|
Fix methods names
|
2020-02-03 15:07:32 +01:00 |
|
|
|
f66426453f
|
Fix significative figures in datafiles
|
2020-02-03 13:26:26 +01:00 |
|
|
|
809271da76
|
Fix carbon monoxide typo
|
2020-01-29 17:20:34 +01:00 |
|
|
|
feea071247
|
Fix excitations for carbon monoxide
|
2020-01-29 17:20:34 +01:00 |
|
|
|
43024a98a3
|
Fix excitations for diazomethane
|
2020-01-29 17:20:34 +01:00 |
|
|
|
ed38488c26
|
Fix excitation for nitrosomethane
|
2020-01-29 17:20:34 +01:00 |
|
|
|
d60a5fb2fc
|
Fix excitation for ketene
|
2020-01-29 17:20:34 +01:00 |
|
|
|
fbbe3ac76b
|
Fix excitation for formamide
|
2020-01-29 17:20:34 +01:00 |
|
|
|
9a0eb03769
|
Fix excitation for formaldehyde
|
2020-01-29 17:20:34 +01:00 |
|
|
|
5c36e484e8
|
Set unsafe for the 2 first A' of formamide
|
2020-01-29 17:20:34 +01:00 |
|
|
|
11fdb62376
|
Set unsafe for n,n->π*,π*
|
2020-01-29 17:20:34 +01:00 |
|
|
|
71aa05ac2b
|
Fix excited state for ammonia
|
2020-01-29 17:20:34 +01:00 |
|
|
|
b875dae624
|
Fix missing code
|
2020-01-29 17:20:34 +01:00 |
|
|
|
88acab0c32
|
Fix transition for water
|
2020-01-29 17:20:34 +01:00 |
|
|
|
b9110a694c
|
Fix transition for thioformaldehyde
|
2020-01-29 17:20:34 +01:00 |
|
|
|
97b575d1bb
|
Fix transition for formaldehyde
|
2020-01-29 17:20:34 +01:00 |
|
|
|
506d6db60e
|
Fix transition for diazomethane
|
2020-01-29 17:20:34 +01:00 |
|
|
|
ddf5d97e2c
|
Fix transition for ammonia
|
2020-01-29 17:20:34 +01:00 |
|
|
|
0131432b07
|
Use ∞ symbol instead of latex
|
2020-01-29 17:20:34 +01:00 |
|
|
|
8da9f6fff4
|
Update sets names
|
2020-01-29 17:20:34 +01:00 |
|
|
|
3b2776041d
|
Delete not wanted file
|
2020-01-29 17:20:34 +01:00 |
|
|
|
e4bc15babe
|
Fix bad DOI
|
2020-01-29 17:20:34 +01:00 |
|
|
|
b62e1f1a72
|
Fix infty not loadable with a rename
|
2020-01-29 17:20:34 +01:00 |
|
|
|
ceed877727
|
Add information for missing table
|
2020-01-29 17:20:34 +01:00 |
|
|
|
a1fd68d63c
|
Add missing table
|
2020-01-29 17:20:34 +01:00 |
|
|
|
a2f04156a3
|
Add code for new CC3 files
|
2020-01-29 17:20:34 +01:00 |
|
|
|
f051f48b42
|
Add geometry for new files
|
2020-01-29 17:20:34 +01:00 |
|
|
|
b50c16e001
|
Replace CC3(FC) by CC3
|
2020-01-29 17:20:34 +01:00 |
|
|
|
b29ce581d2
|
Add DOI to new datas
|
2020-01-29 17:20:34 +01:00 |
|
|
|
68eac5baf5
|
Add Larger compounds table of supporting
|
2020-01-29 17:20:34 +01:00 |
|
|
|
0da83827b0
|
Add thioformaldehyde CC3 supporting
|
2020-01-29 17:20:34 +01:00 |
|
|
|
46a96c3329
|
Add Methanimine CC3 supporting
|
2020-01-29 17:20:34 +01:00 |
|
|
|
81ad786acd
|
Add Formaldehyde CC3 supporting
|
2020-01-29 17:20:34 +01:00 |
|
|
|
ea27a61da6
|
Add Ethylene CC3 supporting
|
2020-01-29 17:20:34 +01:00 |
|
|
|
cc6f12852e
|
Add acetylene CC3 supporting
|
2020-01-29 17:20:34 +01:00 |
|
|
|
9b9fa79d88
|
Add Carbon monoxide CC3 supporting
|
2020-01-29 17:20:34 +01:00 |
|
|
|
1e6248812c
|
Fix Full FC in basis
|
2020-01-29 17:20:34 +01:00 |
|
|
|
7349f30380
|
Add Dinitrogen CC3 supporting
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2020-01-29 17:20:34 +01:00 |
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42f2712f67
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Add hydrogen chloride CC3 supporting
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2020-01-29 17:20:34 +01:00 |
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8034c12340
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Add ammonia CC3 supporting
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2020-01-29 17:20:34 +01:00 |
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ba3cc8382b
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Add hydrogen sulfide CC3 supporting
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2020-01-29 17:20:34 +01:00 |
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a8b14bba72
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Add water CC3 supporting
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2020-01-29 17:20:34 +01:00 |
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705bc731bc
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Rename and fix TBE and TBE(FC)
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2020-01-29 17:20:34 +01:00 |
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7d2f503388
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Add basis for TBE
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2020-01-29 17:20:34 +01:00 |
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3a72177129
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Add code
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2020-01-29 17:20:34 +01:00 |
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8caf38678a
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Add geometry
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2020-01-29 17:20:34 +01:00 |
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fc6b536cab
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Replace method with expermental when is needed
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2020-01-29 17:20:34 +01:00 |
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e3fc183184
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Add DOI
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2020-01-29 17:20:34 +01:00 |
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3c54772499
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Rename exp
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2020-01-29 17:20:34 +01:00 |
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288a0a8650
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Delete all Th and Theo
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2020-01-29 17:20:34 +01:00 |
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a650004aa9
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Add TBE
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2020-01-29 17:20:34 +01:00 |
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575cb8d08c
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Add first vertical table
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2020-01-29 17:20:34 +01:00 |
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ae5b602ed6
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Add thioformaldehyde
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2020-01-29 17:20:34 +01:00 |
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8be807fbd5
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Add methanimine
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2020-01-29 17:20:34 +01:00 |
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ed13c31f36
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Add formaldehyde
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2020-01-29 17:20:34 +01:00 |
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289853ddfb
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Add ethylene
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2020-01-29 17:20:34 +01:00 |
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e5a47f7ed7
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Add acetylene
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2020-01-29 17:20:34 +01:00 |
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c30cb69997
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Add carbon monoxide
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2020-01-29 17:20:34 +01:00 |
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8cb4cf8feb
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Add dinitrogen
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2020-01-29 17:20:34 +01:00 |
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6b227943ea
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Delete not wanted file and rename exp
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2020-01-29 17:20:34 +01:00 |
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02d948ea75
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Add ammonia
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2020-01-29 17:20:34 +01:00 |
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0cef9b8935
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Add Hydrogen sulfide
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2020-01-29 17:20:34 +01:00 |
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51651c4887
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Rename exp and delete unnescesary files
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2020-01-29 17:20:34 +01:00 |
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2030daf9e9
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Add first table
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2020-01-29 17:20:34 +01:00 |
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5b977b8d52
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Delete all data
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2020-01-29 17:20:34 +01:00 |
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5d3719332a
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Move files on the right place
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2020-01-29 17:20:34 +01:00 |
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