|
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 |
|
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 |
|
2487
|
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 |
|