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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 16-Jan-2026 | /FG_dataset/group4/rh/111 rh-4826-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -413.87470864; eV | |||
 | 16-Jan-2026 | /FG_dataset/carbamate_esters/gas 49_1 | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -92.13741784; eV | |||
 | 16-Jan-2026 | /FG_dataset/carbamate_esters/gas 49_2 | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -92.01138706; eV | |||
 | 16-Jan-2026 | /FG_dataset/carbamate_esters/au/111 au-37_2-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -226.71982165; eV | |||
 | 16-Jan-2026 | /FG_dataset/carbamate_esters/au/111 au-37_3-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -226.34982664; eV | |||
 | 16-Jan-2026 | /FG_dataset/oximes/cu/111 cu-49Y4-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -255.34447390; eV | |||
 | 16-Jan-2026 | /FG_dataset/oximes/cu/111 cu-49Y3-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -255.04084436; eV | |||
 | 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 | TS(S6b-S7b) | Rodríguez Sugranyes, Arnau | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | DEF2TZVPP DEF2SVP GENECP | -4126.38035960; Eh | |||
| 28-Nov-2025 | TS(S6a-S7a) | Rodríguez Sugranyes, Arnau | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | DEF2TZVPP DEF2SVP GENECP | -4204.93196119; Eh |
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Subject
- 13599 Heterogeneous catalysis
- 12448 Adsorption
- 12178 Transition metals
- 7049 Transition states
- 4273 Supramolecular chemistry
- 4255 Nanostructures
- 4250 Electrochemical CO₂ reduction
- 4232 Conformation analysis
- 4232 N-Oxides
- 3932 Copper
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