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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 23-Jul-2025 | /TiO2(110)/CxHy/Propylene/bridge_Obr config_2 | Van Hout, Thomas | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -1130.40467469; eV | |||
| 23-Jul-2025 | /TiO2(110)/CxHy/Propylene/top_M5c config_1 | Van Hout, Thomas | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -1131.01421967; eV | |||
| 23-Jul-2025 | /TiO2(110)/CxHy/Propylene/top_M5c config_2 | Van Hout, Thomas | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -1131.12823313; eV | |||
| 23-Jul-2025 | /TiO2(110)/CxHy/Propane/top_Obr config_1 | Van Hout, Thomas | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -1138.84850866; eV | |||
| 23-Jul-2025 | /TiO2(110)/CxHy/Propane/top_Obr config_2 | Van Hout, Thomas | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -1138.80882998; eV | |||
| 28-Nov-2025 | TS(S6'b-S8b) | Rodríguez Sugranyes, Arnau | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | DEF2TZVPP DEF2SVP GENECP | -4126.38254221; Eh | |||
| 28-Nov-2025 | TS(S6'a-S8a) | Rodríguez Sugranyes, Arnau | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | DEF2TZVPP DEF2SVP GENECP | -4204.93044915; Eh | |||
| 28-Nov-2025 | S6'a | Rodríguez Sugranyes, Arnau | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | DEF2TZVPP DEF2SVP GENECP | -4204.95014727; Eh | |||
| 28-Nov-2025 | S6a | Rodríguez Sugranyes, Arnau | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | DEF2TZVPP DEF2SVP GENECP | -4204.95270415; Eh | |||
| 28-Nov-2025 | S6'b | Rodríguez Sugranyes, Arnau | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | DEF2TZVPP DEF2SVP GENECP | -4126.39854503; Eh |
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Subject
- 10601 Heterogeneous catalysis
- 9523 Adsorption
- 9253 Transition metals
- 7049 Transition states
- 4273 Supramolecular chemistry
- 4255 Nanostructures
- 4232 Conformation analysis
- 4232 N-Oxides
- 4163 Electrochemical CO₂ reduction
- 3859 Copper
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