File list
This special page shows all uploaded files.
| Date | Name | Thumbnail | Size | User | Description | Versions |
|---|---|---|---|---|---|---|
| 18:24, 10 September 2025 | CH4 freq.log (file) |  |
61 KB | Jbettenc (talk | contribs) | Repeat the computation for optimised geometry with this basis set. | 3 |
| 14:51, 10 September 2025 | CH3Cl freq.log (file) | |
41 KB | Jbettenc (talk | contribs) | Log of a Gaussian frequency calculation at HF/3-21g level of theory for chloro-methane. | 1 |
| 12:05, 31 January 2025 | Question8 Visualisation noH.xyz (file) | |
806 bytes | Ab1122 (talk | contribs) | 1 | |
| 12:05, 31 January 2025 | Question7 Visualisation noH.xyz (file) | |
556 bytes | Ab1122 (talk | contribs) | 1 | |
| 12:04, 31 January 2025 | Question6 Visualisation noH.xyz (file) | |
556 bytes | Ab1122 (talk | contribs) | 1 | |
| 11:56, 30 January 2025 | Question1 Visualisation noH.xyz (file) | |
355 bytes | Ab1122 (talk | contribs) | xyz file of molecule for visualisation | 1 |
| 11:38, 2 January 2025 | CO2.freq.molden (file) | |
3 KB | Jbettenc (talk | contribs) | Molden file for a frequency calculation on CO2 with Hartree-Fock and minimum basis set. | 1 |
| 11:37, 2 January 2025 | HOD.freq.molden (file) | |
3 KB | Jbettenc (talk | contribs) | Molden file resulting from a frequency calculation on HDO with Hartree-Fock and a minimal basis set | 1 |
| 18:22, 18 December 2024 | CH4.freq.molden (file) | |
8 KB | Jbettenc (talk | contribs) | Molden file of methane for a frequencies and normal mode calculation using Hartree-Fock and a minimal basis set. | 1 |
| 18:21, 18 December 2024 | CH3Cl.freq.molden (file) | |
8 KB | Jbettenc (talk | contribs) | Molden file of chloro-methane of frequencies and normal modes from an Hartree-Fock calculation with minimal basis set. | 1 |
| 16:58, 18 December 2024 | H2O.freq.molden (file) | |
3 KB | Jbettenc (talk | contribs) | Molden file with H2O vibrational frequencies and normal modes obtained from a Hartree-Fock calculation with a minimum basis set. | 1 |
| 11:43, 8 November 2024 | Allene twist.molden (file) | |
5 KB | Jbettenc (talk | contribs) | Orbitals for allene in twisted configuration (D2d) from a extended Hückel calculation. Only few relevant orbitals most relevant for the C-C bonding character are considered. | 1 |
| 00:08, 8 November 2024 | Allene planar.molden (file) | |
5 KB | Jbettenc (talk | contribs) | Orbitals for allene in planar configuration (D2h) from a extended Hückel calculation. Only few relevant orbitals most relevant for the C-C bonding character are considered. Symmetry labels do not match exactly the axes used. | 1 |
| 19:31, 31 January 2024 | Hartree all.png (file) |  |
658 KB | Cahart (talk | contribs) | 1 | |
| 15:19, 31 January 2024 | Em all.png (file) |  |
823 KB | Cahart (talk | contribs) | 3 | |
| 16:22, 29 January 2024 | Em au-wire.png (file) |  |
534 KB | Cahart (talk | contribs) | 1 | |
| 15:22, 23 January 2024 | Siesta cp2k c1 c2.png (file) |  |
345 KB | Cahart (talk | contribs) | 1 | |
| 15:20, 23 January 2024 | Bias em.png (file) |  |
285 KB | Cahart (talk | contribs) | 2 | |
| 15:11, 23 January 2024 | Flow chart smeagol.png (file) |  |
14 KB | Cahart (talk | contribs) | 2 | |
| 11:42, 29 November 2023 | Au h2 2.png (file) |  |
394 KB | Cahart (talk | contribs) | 1 | |
| 10:40, 29 November 2023 | Profile.png (file) |  |
143 KB | Cahart (talk | contribs) | 1 | |
| 16:35, 28 November 2023 | Benchmarking.png (file) |  |
457 KB | Cahart (talk | contribs) | 1 | |
| 16:11, 28 November 2023 | Au-bdt transmission.png (file) |  |
357 KB | Cahart (talk | contribs) | 1 | |
| 17:24, 16 November 2023 | Au h2.png (file) |  |
1.39 MB | Cahart (talk | contribs) | New | 1 |
| 17:23, 16 November 2023 | Geo opt only small.png (file) |  |
324 KB | Cahart (talk | contribs) | 1 | |
| 17:22, 16 November 2023 | Au-h2 Au geo-opt.png (file) |  |
1.39 MB | Cahart (talk | contribs) | 2 | |
| 17:21, 16 November 2023 | Geo opt only.png (file) | Error creating thumbnail: File with dimensions greater than 12.5 MP |
916 KB | Cahart (talk | contribs) | 1 | |
| 10:50, 7 November 2023 | Au-h2 geo-opt.png (file) |  |
527 KB | Cahart (talk | contribs) | Reverted to version as of 10:49, 7 November 2023 | 4 |
| 12:34, 6 November 2023 | Bound states.png (file) |  |
279 KB | Cahart (talk | contribs) | 2 | |
| 12:11, 6 November 2023 | Au-capacitor.png (file) |  |
438 KB | Cahart (talk | contribs) | 1 | |
| 20:54, 1 November 2023 | Iv dos transmission.png (file) |  |
91 KB | Cahart (talk | contribs) | 2 | |
| 19:49, 30 October 2023 | Force all small.png (file) |  |
173 KB | Cahart (talk | contribs) | 2 | |
| 19:41, 30 October 2023 | Force all.png (file) | Error creating thumbnail: File with dimensions greater than 12.5 MP |
785 KB | Cahart (talk | contribs) | Au chain (forces) | 1 |
| 14:18, 27 October 2023 | System and probes.png (file) |  |
107 KB | Mb620 (talk | contribs) | 2 | |
| 20:10, 28 June 2023 | Yuhong.png (file) |  |
2.99 MB | Mb620 (talk | contribs) | 1 | |
| 20:09, 28 June 2023 | Chien-Yu.png (file) |  |
454 KB | Mb620 (talk | contribs) | 1 | |
| 20:07, 28 June 2023 | Anthony.png (file) |  |
619 KB | Mb620 (talk | contribs) | 1 | |
| 21:29, 27 May 2023 | Huanyu profile.jpg (file) | Error creating thumbnail: File with dimensions greater than 12.5 MP |
2.4 MB | Hz1420 (talk | contribs) | Profile image Huanyu | 1 |
| 15:24, 26 May 2023 | Fei.jpeg (file) |  |
159 KB | Fg1020 (talk | contribs) | 1 | |
| 07:28, 18 January 2023 | Zscaler.jpg (file) |  |
9 KB | Rzepa (talk | contribs) | 1 | |
| 12:24, 25 November 2022 | NiSlab.png (file) |  |
132 KB | Cahart (talk | contribs) | Ni slab in vacuum | 1 |
| 11:17, 25 November 2022 | ChrisAhartProfile.png (file) |  |
55 KB | Cahart (talk | contribs) | Chris Ahart profile picture | 1 |
| 23:06, 13 November 2022 | Job Partition.png (file) |  |
207 KB | Hz1420 (talk | contribs) | 1 | |
| 09:55, 28 February 2022 | CCSD-enhance1.jpg (file) |  |
695 KB | Rzepa (talk | contribs) | 1 | |
| 09:38, 28 February 2022 | CCSD-enhance.jpg (file) |  |
101 KB | Rzepa (talk | contribs) | 1 | |
| 10:09, 24 February 2022 | Capture.jpeg (file) |  |
570 KB | Rzepa (talk | contribs) | 2 | |
| 17:02, 18 November 2021 | SH6.molden (file) | |
4 KB | Jbettenc (talk | contribs) | Molden file for a Huckel calculation on Oh SH6 with only the valence orbitals of S. Information of sto-3g basis-set was added by hand such that orbitals can be displayed. | 1 |
| 16:12, 18 November 2021 | H6.molden (file) | |
2 KB | Jbettenc (talk | contribs) | Molden file for a Huckel calculation on Oh H6. Information of sto-3g basis-set was added by hand such that orbitals can be displayed. | 1 |
| 16:03, 18 November 2021 | H4.molden (file) | |
1 KB | Jbettenc (talk | contribs) | Convert orbital energy to eV | 2 |
| 18:25, 15 November 2021 | Multiwfn3.png (file) |  |
14 KB | Gjs21 (talk | contribs) | 1 |
