Uploads by Ck1510
This special page shows all uploaded files.
| Date | Name | Thumbnail | Size | Description | Versions |
|---|---|---|---|---|---|
| 12:55, 4 March 2013 | Results summary anti ckaye.png (file) |  |
8 KB | summary of first optimisation | 1 |
| 15:08, 1 March 2013 | Benzene homo compared pyr borat ckaye.png (file) |  |
91 KB | comparison of homo and loss of degeneracy going from benzene to pyridinium and boratabenzene | 1 |
| 22:47, 28 February 2013 | Borazine mo lowest e ckaye.png (file) |  |
21 KB | 1 | |
| 22:47, 28 February 2013 | Borazine mo highest e ckaye.png (file) |  |
29 KB | 1 | |
| 22:33, 28 February 2013 | Atom bond lengths ckaye.png (file) |  |
4 KB | 1 | |
| 22:13, 28 February 2013 | Benzene highest e mo ckaye.png (file) |  |
27 KB | 1 | |
| 22:11, 28 February 2013 | Benzene lowest e mo ckaye.png (file) |  |
21 KB | 1 | |
| 21:58, 28 February 2013 | Pyridinium mo highest e ckaye.png (file) |  |
26 KB | 1 | |
| 21:58, 28 February 2013 | Pyridinium mo lowest e ckaye.png (file) |  |
22 KB | 1 | |
| 21:58, 28 February 2013 | Borata mo lowest e ckaye.png (file) |  |
19 KB | 1 | |
| 21:58, 28 February 2013 | Borata mo highest e ckaye.png (file) |  |
25 KB | 1 | |
| 21:32, 28 February 2013 | Mo ckaye energy list.png (file) |  |
8 KB | fedfds | 1 |
| 21:06, 28 February 2013 | MO DIAGRAM CKAYE BENZENE PI.png (file) |  |
189 KB | Molecular orbital diagram of benzene's pi orbitals | 1 |
| 16:58, 27 February 2013 | Borazine charge pic chore.png (file) |  |
20 KB | 4 | |
| 15:45, 27 February 2013 | Nh3 ckaye charge.png (file) |  |
36 KB | charge range nh3 | 1 |
| 14:16, 27 February 2013 | Boratazene pic chore.png (file) |  |
17 KB | pic_chores by chris kaye | 1 |
| 14:16, 27 February 2013 | Boratazene charge pic chore.png (file) |  |
31 KB | pic_chores by chris kaye | 1 |
| 14:16, 27 February 2013 | Borazine pic chore.png (file) |  |
20 KB | pic_chores by chris kaye | 1 |
| 14:16, 27 February 2013 | Pyridinium charge pic chore.png (file) |  |
34 KB | pic_chores by chris kaye | 1 |
| 14:16, 27 February 2013 | Pyridinium pic chore.png (file) |  |
27 KB | pic_chores by chris kaye | 1 |
| 14:16, 27 February 2013 | Benzene pic chore.png (file) |  |
18 KB | pic_chores by chris kaye | 1 |
| 14:16, 27 February 2013 | Benzene charge pic chore.png (file) |  |
24 KB | pic_chores by chris kaye | 1 |
| 15:05, 25 February 2013 | Summarynatpopulationanalysis.png (file) |  |
13 KB | 1 | |
| 15:03, 25 February 2013 | Occupancycphydridisationetcnh3.png (file) |  |
27 KB | 1 | |
| 15:02, 25 February 2013 | Nbosummaryoccupancyenergy.png (file) |  |
10 KB | 1 | |
| 13:42, 25 February 2013 | Mo diagram bh3 ckaye.gif (file) |  |
33 KB | mo diagram of BH3 using mo images from gaussview. | 1 |
| 22:24, 24 February 2013 | Predictedirspectrumckayetlbr3.png (file) |  |
31 KB | predicted ir spectrum of tlbr3 | 1 |
| 22:07, 24 February 2013 | Ir6ckaye.png (file) |  |
8 KB | tlbr3 vibrations | 1 |
| 22:07, 24 February 2013 | Ir5ckaye.png (file) |  |
8 KB | tlbr3 vibrations | 1 |
| 22:07, 24 February 2013 | Ir4ckaye.png (file) |  |
11 KB | tlbr3 vibrations | 1 |
| 22:07, 24 February 2013 | Ir3ckaye.png (file) |  |
9 KB | tlbr3 vibrations | 1 |
| 22:07, 24 February 2013 | Ir2ckaye.png (file) |  |
9 KB | tlbr3 vibrations | 1 |
| 22:07, 24 February 2013 | Ir1ckaye.png (file) |  |
13 KB | tlbr3 vibrations | 1 |
| 21:41, 24 February 2013 | Irspectrumbh3ckaye.png (file) |  |
20 KB | predicted ir spectrum of bh3 from gaussview | 1 |
| 20:08, 24 February 2013 | Whatwasaddedtobbr3inputfile.png (file) |  |
9 KB | This shows how the GEN basis set for BBr3 was modified to enable pseudo potentials and basis sets for each atom | 1 |
| 18:08, 24 February 2013 | Ckaye bh3 opt steps.png (file) |  |
29 KB | showing steps of BH3 optimisation graphic | 1 |
| 15:35, 22 February 2013 | CHRISTOPHERKAYE TLBR3 FREQ.LOG (file) |  |
28 KB | tlbr3 freq gauss | 1 |
| 15:34, 21 February 2013 | Bh3vibration6trolol.png (file) |  |
25 KB | 6 bh3 vibration forms , C.Kaye. | 1 |
| 15:34, 21 February 2013 | Bh3vibration5trolol.png (file) |  |
24 KB | 6 bh3 vibration forms , C.Kaye. | 1 |
| 15:34, 21 February 2013 | Bh3vibration4trolol.png (file) |  |
27 KB | 6 bh3 vibration forms , C.Kaye. | 1 |
| 15:34, 21 February 2013 | Bh3vibration3trolol.png (file) |  |
30 KB | 6 bh3 vibration forms , C.Kaye. | 1 |
| 15:34, 21 February 2013 | Bh3vibration2trolol.png (file) |  |
27 KB | 6 bh3 vibration forms , C.Kaye. | 1 |
| 15:34, 21 February 2013 | Bh3vibration1trolol.png (file) |  |
27 KB | 6 bh3 vibration forms , C.Kaye. | 1 |
| 15:05, 21 February 2013 | CHRISTOPHERKAYE BH3 FREQ.LOG (file) | |
25 KB | frequency analysis of BH3 | 1 |
| 14:47, 21 February 2013 | Christopherkaye.png (file) |  |
48 KB | pic | 1 |
| 15:09, 19 February 2013 | TLBR31STOPT.LOG (file) | |
42 KB | tlbr3 optimisation gaussview "Hartree-Fock" to pick "DFT", some of the entries will change, find the pull-down menu that says "B3LYP", this is the method we are going to use, but have a look and see what the other options are (don't change from B3LYP!) | 1 |
| 19:38, 18 February 2013 | BH3 OPT 631G TROLOL.LOG (file) | |
31 KB | using 6-31g basis set ~~~~ | 1 |
| 16:24, 18 February 2013 | Optimisationplotbh3trolol.png (file) |  |
40 KB | Optimisation plot BH3 ~~~~ | 1 |
| 15:09, 18 February 2013 | Littlebh3.png (file) |  |
9 KB | bh3 in paint - background colour changed ~~~~ | 1 |
| 14:39, 18 February 2013 | BH3 OPTtrololol.LOG (file) | |
47 KB | BH3 optimisation | 1 |
