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3a29046e6a
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corrections Yann and new figure
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2021-07-20 22:00:08 +02:00 |
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a0f1b71a87
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corrections Yann and new figure
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2021-07-20 21:51:49 +02:00 |
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6c852ab3e5
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new tables with errors
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2021-07-20 20:29:50 +02:00 |
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265a12dcfc
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fix few typos
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2021-07-20 16:28:51 +02:00 |
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43df8491db
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fix few typos
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2021-07-20 16:00:15 +02:00 |
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91e4365250
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saving res
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2021-07-20 15:01:48 +02:00 |
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34b89845fd
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1st draft of Sec III
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2021-07-20 14:26:18 +02:00 |
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409cfbc1cd
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saving work
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2021-07-20 10:07:15 +02:00 |
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e419811229
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saving work
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2021-07-19 19:54:44 +02:00 |
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57d06f35f5
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saving work in theory section
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2021-07-19 13:57:42 +02:00 |
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07e6f4e4e8
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saving work before OO section
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2021-07-07 10:25:00 +02:00 |
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0c275a5e7f
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Add .gitignore for the manuscript
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2021-07-06 14:26:27 +02:00 |
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bafd18ce0f
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Merge branch 'master' of git.irsamc.ups-tlse.fr:loos/Ec
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2021-07-05 10:57:32 +02:00 |
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c75227b365
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Update pyrazine
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2021-07-05 10:57:25 +02:00 |
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38a764c47b
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saving work
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2021-07-02 07:18:33 +02:00 |
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ba41228f5a
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working on equations
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2021-07-01 22:58:59 +02:00 |
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1f080ced43
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updated data
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2021-07-01 09:08:52 +02:00 |
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947fbf4a06
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Merge branch 'master' of git.irsamc.ups-tlse.fr:loos/Ec
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2021-06-29 13:36:28 +02:00 |
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a7cee51673
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update data
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2021-06-29 13:36:24 +02:00 |
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9d9333ca7a
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update
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2021-06-29 13:29:56 +02:00 |
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3838651ebc
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module
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2021-06-29 13:15:31 +02:00 |
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233a4b45d3
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update
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2021-06-27 23:02:23 +02:00 |
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25dbfafcd3
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Added data files
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2021-06-27 22:55:47 +02:00 |
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2e34149864
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Added optimized MOs
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2021-06-21 14:43:56 +02:00 |
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766bca7c3e
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Added MOs
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2021-06-21 14:08:00 +02:00 |
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1c6a896a41
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Added geometries
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2021-06-21 14:02:06 +02:00 |
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798c9f16a1
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Added outputs in output
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2021-06-21 14:01:29 +02:00 |
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fc3a82f2b6
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saving work in CIPSI section
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2021-06-19 07:08:49 +02:00 |
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986c671422
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saving work in comp details
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2021-06-18 22:11:12 +02:00 |
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e52c280883
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saving work in manuscript
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2021-06-18 11:41:56 +02:00 |
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9656bd8466
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saving work in manuscript
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2021-06-18 11:05:01 +02:00 |
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45d6c5e9a1
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saving work in intro
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2021-05-10 11:01:04 +02:00 |
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4dac15a189
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savinf work in intro
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2021-05-10 09:55:05 +02:00 |
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9d588d16af
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clean up data
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2021-01-22 22:24:58 +01:00 |
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52e7c913ed
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update notebook
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2021-01-22 21:55:15 +01:00 |
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a82e561569
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data files
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2021-01-22 16:50:31 +01:00 |
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769005867b
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Merge branch 'master' of git.irsamc.ups-tlse.fr:loos/Ec
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2021-01-18 10:31:46 +01:00 |
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c34f067956
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Update outputs
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2021-01-18 10:31:30 +01:00 |
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7df964c9b0
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Merge branch 'master' of https://git.irsamc.ups-tlse.fr/loos/Ec
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2021-01-02 15:32:38 +01:00 |
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b265e5001b
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furan/6-31g
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2021-01-02 15:32:23 +01:00 |
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2487
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4b5b2b4a9c
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Merge branch 'master' of https://git.irsamc.ups-tlse.fr/loos/Ec
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2021-01-02 15:31:22 +01:00 |
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2487
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7acf27006e
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6-31g furan
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2021-01-02 15:30:56 +01:00 |
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af91b05984
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Restart imidazole 10 nodes
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2020-12-26 14:39:46 +01:00 |
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236b6c2098
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Update outputs
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2020-12-24 15:33:57 +01:00 |
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68873c08a8
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Restart triazine
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2020-12-22 15:18:46 +01:00 |
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f167a6a67a
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Restart thiophene
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2020-12-22 15:16:31 +01:00 |
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87b958b9b4
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Restart tetrazine
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2020-12-22 15:14:05 +01:00 |
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4604d5ec4d
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Restart pyrrole
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2020-12-17 13:51:01 +01:00 |
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f9fd4bbd70
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restart pyrimidine
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2020-12-17 13:48:44 +01:00 |
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db123b85ab
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Restart pyridine
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2020-12-17 13:46:40 +01:00 |
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