Commit Graph

166 Commits

Author SHA1 Message Date
c0020a4f5c saving work in res 2021-07-21 09:34:26 +02:00
3a29046e6a corrections Yann and new figure 2021-07-20 22:00:08 +02:00
a0f1b71a87 corrections Yann and new figure 2021-07-20 21:51:49 +02:00
6c852ab3e5 new tables with errors 2021-07-20 20:29:50 +02:00
265a12dcfc fix few typos 2021-07-20 16:28:51 +02:00
43df8491db fix few typos 2021-07-20 16:00:15 +02:00
91e4365250 saving res 2021-07-20 15:01:48 +02:00
34b89845fd 1st draft of Sec III 2021-07-20 14:26:18 +02:00
409cfbc1cd saving work 2021-07-20 10:07:15 +02:00
e419811229 saving work 2021-07-19 19:54:44 +02:00
57d06f35f5 saving work in theory section 2021-07-19 13:57:42 +02:00
07e6f4e4e8 saving work before OO section 2021-07-07 10:25:00 +02:00
0c275a5e7f Add .gitignore for the manuscript 2021-07-06 14:26:27 +02:00
bafd18ce0f Merge branch 'master' of git.irsamc.ups-tlse.fr:loos/Ec 2021-07-05 10:57:32 +02:00
c75227b365 Update pyrazine 2021-07-05 10:57:25 +02:00
38a764c47b saving work 2021-07-02 07:18:33 +02:00
ba41228f5a working on equations 2021-07-01 22:58:59 +02:00
1f080ced43 updated data 2021-07-01 09:08:52 +02:00
947fbf4a06 Merge branch 'master' of git.irsamc.ups-tlse.fr:loos/Ec 2021-06-29 13:36:28 +02:00
a7cee51673 update data 2021-06-29 13:36:24 +02:00
9d9333ca7a update 2021-06-29 13:29:56 +02:00
3838651ebc module 2021-06-29 13:15:31 +02:00
233a4b45d3 update 2021-06-27 23:02:23 +02:00
25dbfafcd3 Added data files 2021-06-27 22:55:47 +02:00
2e34149864 Added optimized MOs 2021-06-21 14:43:56 +02:00
766bca7c3e Added MOs 2021-06-21 14:08:00 +02:00
1c6a896a41 Added geometries 2021-06-21 14:02:06 +02:00
798c9f16a1 Added outputs in output 2021-06-21 14:01:29 +02:00
fc3a82f2b6 saving work in CIPSI section 2021-06-19 07:08:49 +02:00
986c671422 saving work in comp details 2021-06-18 22:11:12 +02:00
e52c280883 saving work in manuscript 2021-06-18 11:41:56 +02:00
9656bd8466 saving work in manuscript 2021-06-18 11:05:01 +02:00
45d6c5e9a1 saving work in intro 2021-05-10 11:01:04 +02:00
4dac15a189 savinf work in intro 2021-05-10 09:55:05 +02:00
9d588d16af clean up data 2021-01-22 22:24:58 +01:00
52e7c913ed update notebook 2021-01-22 21:55:15 +01:00
a82e561569 data files 2021-01-22 16:50:31 +01:00
769005867b Merge branch 'master' of git.irsamc.ups-tlse.fr:loos/Ec 2021-01-18 10:31:46 +01:00
c34f067956 Update outputs 2021-01-18 10:31:30 +01:00
7df964c9b0 Merge branch 'master' of https://git.irsamc.ups-tlse.fr/loos/Ec 2021-01-02 15:32:38 +01:00
b265e5001b furan/6-31g 2021-01-02 15:32:23 +01:00
2487
4b5b2b4a9c Merge branch 'master' of https://git.irsamc.ups-tlse.fr/loos/Ec 2021-01-02 15:31:22 +01:00
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7acf27006e 6-31g furan 2021-01-02 15:30:56 +01:00
af91b05984 Restart imidazole 10 nodes 2020-12-26 14:39:46 +01:00
236b6c2098 Update outputs 2020-12-24 15:33:57 +01:00
68873c08a8 Restart triazine 2020-12-22 15:18:46 +01:00
f167a6a67a Restart thiophene 2020-12-22 15:16:31 +01:00
87b958b9b4 Restart tetrazine 2020-12-22 15:14:05 +01:00
4604d5ec4d Restart pyrrole 2020-12-17 13:51:01 +01:00
f9fd4bbd70 restart pyrimidine 2020-12-17 13:48:44 +01:00