Main public logs

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15:06, 16 May 2019 Aab1817 talk contribs uploaded File:AAB1817 ADD FREQ C3V.LOG (Log file of the ammonia borane adduct)
15:01, 16 May 2019 Aab1817 talk contribs uploaded File:AAB1817 NH3 OPT.LOG (Log file of the optimised NH3 molecule)
14:40, 16 May 2019 Aab1817 talk contribs uploaded a new version of File:Aab1817 add summary.PNG (Updated adduct summary with correct symmetry)
14:17, 16 May 2019 Aab1817 talk contribs uploaded File:Aab1817 add summary.PNG (Summary table of the adduct.)
14:14, 16 May 2019 Aab1817 talk contribs uploaded File:Aab1817 nh3 opt summary.PNG (Summary table for the optimised NH3 molecule)
13:38, 16 May 2019 Aab1817 talk contribs uploaded File:Aab1817 mo bh3.png (MO diagram for BH3 including pictures of the computed MOs)
11:47, 16 May 2019 Aab1817 talk contribs uploaded a new version of File:Aab1817 BH3 FREQ.LOG (Log file of the molecule used for frequency analysis)
11:43, 16 May 2019 Aab1817 talk contribs uploaded File:Aab1817 imp bh3 summary.PNG (Summary table for the second optimisation for BH3 using an improved basis set.)
11:39, 16 May 2019 Aab1817 talk contribs uploaded a new version of File:Aab1817 opt bh3 summary.PNG (Summary of the second optimised version of the BH3 molecule.)
11:37, 16 May 2019 Aab1817 talk contribs uploaded File:Aab1817 BH3 IMP SET.LOG (Log file for the optimisation for BH3 ran with an improved basis set.)
11:34, 16 May 2019 Aab1817 talk contribs uploaded a new version of File:Aab1817 opt bh3 summary.PNG (summary table for the first optimisation of the BH3 molecule)
11:28, 16 May 2019 Aab1817 talk contribs uploaded File:Aab1817 BH3 OPT.LOG (log file of the first optimisation of the BH3 molecule)
16:00, 14 May 2019 Aab1817 talk contribs uploaded File:Aab1817 BH3 FREQ.LOG (Log file for the BH3 molecule used for frequency analysis)
15:35, 14 May 2019 Aab1817 talk contribs uploaded File:Aab1817 opt bh3 summary.PNG (Summary table of the first optimisation of BH3)
15:35, 14 May 2019 Aab1817 talk contribs uploaded a new version of File:Aab1817 freq bh3 summary.PNG
15:29, 14 May 2019 Aab1817 talk contribs uploaded File:Aab1817 freq bh3 summary.PNG (Summary table of the final optimised BH3 molecule used to carry out frequency analysis.)
15:10, 14 May 2019 Aab1817 talk contribs uploaded File:Aab1817 bh3 ir.png (Computed IR spectrum for the frequency analysis of BH3)
16:41, 10 May 2019 Aab1817 talk contribs uploaded File:01346889 Act en 2.png
16:41, 10 May 2019 Aab1817 talk contribs uploaded File:01346889 Act en 1.png
16:23, 10 May 2019 Aab1817 talk contribs uploaded File:01346889 pol1.png
16:23, 10 May 2019 Aab1817 talk contribs uploaded File:01346889 pol.png
15:40, 10 May 2019 Aab1817 talk contribs uploaded File:01346889 evst.png
15:31, 10 May 2019 Aab1817 talk contribs uploaded File:01346889 mvst.png
15:20, 10 May 2019 Aab1817 talk contribs uploaded a new version of File:10346889 energetics.png
15:17, 10 May 2019 Aab1817 talk contribs uploaded File:01346889 TS ex2 1stR dist.png
15:17, 10 May 2019 Aab1817 talk contribs uploaded File:01346889 TS ex2 1st cont.png
15:14, 10 May 2019 Aab1817 talk contribs uploaded a new version of File:10346889 energetics.png
15:12, 10 May 2019 Aab1817 talk contribs uploaded File:10346889 energetics.png
14:57, 10 May 2019 Aab1817 talk contribs uploaded File:01346889 table5.png
14:57, 10 May 2019 Aab1817 talk contribs uploaded File:01346889 table4.png
14:57, 10 May 2019 Aab1817 talk contribs uploaded File:01346889 table3.png
14:57, 10 May 2019 Aab1817 talk contribs uploaded File:01346889 table2.png
14:57, 10 May 2019 Aab1817 talk contribs uploaded File:01346889 table1.png
14:40, 10 May 2019 Aab1817 talk contribs uploaded File:01346889 mep.png
14:40, 10 May 2019 Aab1817 talk contribs uploaded File:01346889 dyn.png
14:24, 10 May 2019 Aab1817 talk contribs uploaded File:01346889 TS1d.png
14:24, 10 May 2019 Aab1817 talk contribs uploaded File:01346889 TS1c.png (TS determination using the contour plot of the reaction. Here plotted using the position of the TS.)
11:12, 23 March 2018 Aab1817 talk contribs uploaded File:7orbch4 01346889.png (orb 5)
11:11, 23 March 2018 Aab1817 talk contribs uploaded File:6orbch4 01346889.png (orb 4)
11:11, 23 March 2018 Aab1817 talk contribs uploaded File:3orbch4 01346889.png (orb3)
11:08, 23 March 2018 Aab1817 talk contribs uploaded File:2orbch4 01346889.png (orb 2)
11:08, 23 March 2018 Aab1817 talk contribs uploaded File:1orbch4 01346889.jpg (orb1)
10:58, 23 March 2018 Aab1817 talk contribs uploaded File:CH4OPTIMISATION1 01346889.LOG (log ch4)
11:41, 22 March 2018 Aab1817 talk contribs uploaded File:Diagram01346889.png
10:38, 22 March 2018 Aab1817 talk contribs uploaded File:CH4displayscreenshot01346889.png (ch4 display vib)
10:25, 22 March 2018 Aab1817 talk contribs uploaded File:NH3displayscreenshot01346889.png (vibrations)
10:13, 22 March 2018 Aab1817 talk contribs uploaded File:N2OPTIMISATION1 01346889.LOG
10:12, 22 March 2018 Aab1817 talk contribs uploaded File:H2OPTIMISATION1 01346889.LOG (h2)
10:32, 19 March 2018 Aab1817 talk contribs uploaded File:NH3OPTIMISATION2 01346889.LOG (NH3 optimisation data)
09:07, 19 March 2018 User account Aab1817 talk contribs was created