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