Commit Graph

141 Commits

Author SHA1 Message Date
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
2487
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
db123b85ab Restart pyridine 2020-12-17 13:46:40 +01:00
f8d47d66d7 Update outputs 2020-12-17 09:21:54 +01:00
8e4cc3aebc Merge branch 'master' of git.irsamc.ups-tlse.fr:loos/Ec 2020-12-15 10:10:40 +01:00
779cb275fe Restart localized pyridazine 2020-12-15 10:09:56 +01:00
7ca70a88bd Update outputs 2020-12-15 10:03:39 +01:00
2487
2f6cc68cb2 Merge branch 'master' of https://git.irsamc.ups-tlse.fr/loos/Ec 2020-12-12 09:13:54 +01:00
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e54c21c394 update benzene furan 2020-12-12 09:13:25 +01:00
71ebb4b9af Restart localized pyrazine 2020-12-11 10:37:45 +01:00
bc03a14384 Restart localized imidazole 2020-12-10 11:38:52 +01:00
69b10b4854 Restart localized for cyclopentadiene 2020-12-10 11:34:29 +01:00
637b68b181 Update outpus 2020-12-10 11:28:58 +01:00
e1666176b3 Localize triazine 2020-12-10 10:56:28 +01:00
be61da91ed Localize thiophene 2020-12-10 10:49:13 +01:00
5e729a044d Update outputs 2020-12-09 09:57:38 +01:00
a013d0b12e Localize tetrazine 2020-12-09 09:55:41 +01:00
20629d0c6f input and output Denis 2020-12-09 08:33:28 +01:00
f6f6f11098 nb 2020-12-08 21:58:57 +01:00
991cc2a0b6 Merge branch 'master' of https://git.irsamc.ups-tlse.fr/loos/Ec 2020-12-08 21:17:09 +01:00
13213f0512 update nb 2020-12-08 21:16:56 +01:00
f7b1cb369f Update files 2020-12-05 15:36:29 +01:00
d1a02c97da Localize pyrrole 2020-12-05 15:35:17 +01:00
59ee1f9709 Localize pyrimidine 2020-12-05 15:31:23 +01:00
54eecb1fbc Localise pyridine 2020-12-05 15:04:11 +01:00
8ec67ddc19 Localize pyridazine 2020-12-04 11:51:51 +01:00
31d2640f60 Update outputs 2020-12-04 11:50:04 +01:00