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User contributions for Ck1510

Results for Ck1510 talk block log uploads logs

A user with 565 edits. Account created on 18 February 2013.

22:1022:10, 24 February 2013 diff hist +36 Rep:Mod:mod2scientiadecusettutamen →TlBr3
22:0722:07, 24 February 2013 diff hist +16 N File:Ir6ckaye.png tlbr3 vibrations current
22:0722:07, 24 February 2013 diff hist +16 N File:Ir5ckaye.png tlbr3 vibrations current
22:0722:07, 24 February 2013 diff hist +16 N File:Ir4ckaye.png tlbr3 vibrations current
22:0722:07, 24 February 2013 diff hist +16 N File:Ir3ckaye.png tlbr3 vibrations current
22:0722:07, 24 February 2013 diff hist +16 N File:Ir2ckaye.png tlbr3 vibrations current
22:0722:07, 24 February 2013 diff hist +16 N File:Ir1ckaye.png tlbr3 vibrations current
21:5121:51, 24 February 2013 diff hist +1,321 Rep:Mod:mod2scientiadecusettutamen →TlBr3: add table
21:4921:49, 24 February 2013 diff hist +286 Rep:Mod:mod2scientiadecusettutamen →TlBr3
21:4321:43, 24 February 2013 diff hist +100 Rep:Mod:mod2scientiadecusettutamen →BH3: add bh3 spectrum
21:4121:41, 24 February 2013 diff hist +43 N File:Irspectrumbh3ckaye.png predicted ir spectrum of bh3 from gaussview current
21:3521:35, 24 February 2013 diff hist +1,305 Rep:Mod:mod2scientiadecusettutamen →Frequency analysis
21:1121:11, 24 February 2013 diff hist −198 Rep:Mod:mod2scientiadecusettutamen →Analysis of results
21:0821:08, 24 February 2013 diff hist +14 Rep:Mod:mod2scientiadecusettutamen →Analysis of results
21:0721:07, 24 February 2013 diff hist +7 Rep:Mod:mod2scientiadecusettutamen →Analysis of results: add b-h bond length
21:0721:07, 24 February 2013 diff hist +30 Rep:Mod:mod2scientiadecusettutamen →Subsequent optimisation using 6-31G(d,p) basis set
21:0521:05, 24 February 2013 diff hist +860 Rep:Mod:mod2scientiadecusettutamen →Analysis of results
20:4720:47, 24 February 2013 diff hist +1,249 Rep:Mod:mod2scientiadecusettutamen No edit summary
20:2220:22, 24 February 2013 diff hist +135 Rep:Mod:mod2scientiadecusettutamen →BBr3 optimisation
20:1320:13, 24 February 2013 diff hist +186 Rep:Mod:mod2scientiadecusettutamen No edit summary
20:0820:08, 24 February 2013 diff hist +111 N File:Whatwasaddedtobbr3inputfile.png This shows how the GEN basis set for BBr3 was modified to enable pseudo potentials and basis sets for each atom current
20:0720:07, 24 February 2013 diff hist +378 Rep:Mod:mod2scientiadecusettutamen →BBr3 optimisation
20:0020:00, 24 February 2013 diff hist +128 Rep:Mod:mod2scientiadecusettutamen →BBr3 optimisation
19:5819:58, 24 February 2013 diff hist +381 Rep:Mod:mod2scientiadecusettutamen →BBr3 optimisation
19:5719:57, 24 February 2013 diff hist +13 Rep:Mod:mod2scientiadecusettutamen →BBr3
19:5619:56, 24 February 2013 diff hist −804 Rep:Mod:mod2scientiadecusettutamen →TlBr3
19:4419:44, 24 February 2013 diff hist +347 Rep:Mod:mod2scientiadecusettutamen →Comparison of energies from the two different Basis Sets
19:3319:33, 24 February 2013 diff hist +3 Rep:Mod:mod2scientiadecusettutamen →Comparison of energies from the two different Basis Sets
19:3219:32, 24 February 2013 diff hist +29 Rep:Mod:mod2scientiadecusettutamen →Comparison of energies from the two different Basis Sets
19:2819:28, 24 February 2013 diff hist +20 Rep:Mod:mod2scientiadecusettutamen →Comparison of energies from the two
19:2819:28, 24 February 2013 diff hist +276 Rep:Mod:mod2scientiadecusettutamen No edit summary
19:0919:09, 24 February 2013 diff hist +444 Rep:Mod:mod2scientiadecusettutamen →Subsequent optimisation using 6-31G(d,p) basis set
19:0619:06, 24 February 2013 diff hist 0 Rep:Mod:mod2scientiadecusettutamen →Initial optimisation using B3LYP method and 3-21g basis set
18:1318:13, 24 February 2013 diff hist +24 Rep:Mod:mod2scientiadecusettutamen →Using 6-31G(d,p) basis set
18:1318:13, 24 February 2013 diff hist +64 Rep:Mod:mod2scientiadecusettutamen →BH3
18:1218:12, 24 February 2013 diff hist +2 Rep:Mod:mod2scientiadecusettutamen →BH3
18:1118:11, 24 February 2013 diff hist +158 Rep:Mod:mod2scientiadecusettutamen →BH3: add graphic
18:0818:08, 24 February 2013 diff hist +41 N File:Ckaye bh3 opt steps.png showing steps of BH3 optimisation graphic current
17:5517:55, 24 February 2013 diff hist −1,107 Rep:Mod:mod2scientiadecusettutamen →BH3
17:5317:53, 24 February 2013 diff hist +17 Rep:Mod:mod2scientiadecusettutamen →BH3
17:5217:52, 24 February 2013 diff hist +186 Rep:Mod:mod2scientiadecusettutamen add introduction

15:3115:31, 23 February 2013 diff hist +44 Rep:Mod:mod2scientiadecusettutamen add MO
15:2215:22, 23 February 2013 diff hist −215 Rep:Mod:mod2scientiadecusettutamen →Frequency analysis
15:1715:17, 23 February 2013 diff hist +382 Rep:Mod:mod2scientiadecusettutamen →Optimisation of NH3: add nh3 freq

17:1817:18, 22 February 2013 diff hist +1,539 Rep:Mod:mod2scientiadecusettutamen →Optimisation of NH3
17:1617:16, 22 February 2013 diff hist +128 Rep:Mod:mod2scientiadecusettutamen in table
16:4916:49, 22 February 2013 diff hist +326 Rep:Mod:mod2scientiadecusettutamen →NBO analysis: optimsiation
16:4716:47, 22 February 2013 diff hist +25 Rep:Mod:mod2scientiadecusettutamen add NBO analysis / NH3
16:2716:27, 22 February 2013 diff hist +21 Rep:Mod:mod2scientiadecusettutamen →Molecular Orbitals
16:1516:15, 22 February 2013 diff hist +7 User:Ck1510 →Chris and Felix

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