Browsing by Author Van Hout, Thomas
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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 23-Jul-2025 | /adsorbates Acetaldehyde | Van Hout, Thomas | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -39.09046121; eV | |||
| 23-Jul-2025 | /adsorbates Acetamide | Van Hout, Thomas | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -52.11050347; eV | |||
| 23-Jul-2025 | /adsorbates Acetic-acid | Van Hout, Thomas | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -46.78160119; eV | |||
| 23-Jul-2025 | /adsorbates Acetimidamide | Van Hout, Thomas | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -56.90234126; eV | |||
| 23-Jul-2025 | /adsorbates Acetylene | Van Hout, Thomas | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -22.95142042; eV | |||
| 23-Jul-2025 | /adsorbates Carbamic-acid | Van Hout, Thomas | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -42.65775764; eV | |||
| 23-Jul-2025 | /adsorbates Carbonic-acid | Van Hout, Thomas | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -37.14464301; eV | |||
| 23-Jul-2025 | /adsorbates Dimethylsulfane | Van Hout, Thomas | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -44.21384748; eV | |||
| 23-Jul-2025 | /adsorbates Ethanamine | Van Hout, Thomas | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -52.33105605; eV | |||
| 23-Jul-2025 | /adsorbates Ethane | Van Hout, Thomas | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -40.52719740; eV | |||
| 23-Jul-2025 | /adsorbates Ethanethial | Van Hout, Thomas | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -36.02016119; eV | |||
| 23-Jul-2025 | /adsorbates Ethanethiol | Van Hout, Thomas | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -44.23571075; eV | |||
| 23-Jul-2025 | /adsorbates Ethanimine | Van Hout, Thomas | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -44.29120175; eV | |||
| 23-Jul-2025 | /adsorbates Ethanol | Van Hout, Thomas | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -46.92521708; eV | |||
| 23-Jul-2025 | /adsorbates Ethene | Van Hout, Thomas | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -31.98468456; eV | |||
| 23-Jul-2025 | /adsorbates Formaldehyde | Van Hout, Thomas | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -22.13619364; eV | |||
| 23-Jul-2025 | /adsorbates Formaldoxime | Van Hout, Thomas | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -33.12398914; eV | |||
| 23-Jul-2025 | /adsorbates Formamide | Van Hout, Thomas | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -35.30867497; eV | |||
| 23-Jul-2025 | /adsorbates Formic-acid | Van Hout, Thomas | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -29.89466833; eV | |||
| 23-Jul-2025 | /adsorbates Formimidamide | Van Hout, Thomas | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -40.15142211; eV |