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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/carbamate_esters/zn/0001 zn-37_3-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -129.40332470; eV | |||
 | 16-Jan-2026 | /FG_dataset/carbamate_esters/zn/0001 zn-37_2-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -129.78258023; eV | |||
 | 16-Jan-2026 | /FG_dataset/group4/os/0001 os-4824-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -598.69029748; eV | |||
 | 16-Jan-2026 | /FG_dataset/group4/os/0001 os-4823-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -598.70511350; eV | |||
 | 24-Apr-2025 | /redCO2 Pd(111)-(3x3)-COOH | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | - | |||
 | 24-Apr-2025 | /redCO2 Pd(111)-(3x3)-CO2 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | - | |||
 | 16-Jan-2026 | /FG_dataset/group4/rh/111 rh-3623-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -397.21898969; eV | |||
 | 28-Nov-2025 | S3 | Rodríguez Sugranyes, Arnau | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | DEF2TZVPP DEF2SVP GENECP | -1743.98610319; Eh | |||
| 28-Nov-2025 | S5 | Rodríguez Sugranyes, Arnau | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | DEF2TZVPP DEF2SVP GENECP | -1743.96240537; Eh | |||
| 28-Nov-2025 | S4 | Rodríguez Sugranyes, Arnau | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | DEF2TZVPP DEF2SVP GENECP | -1743.97003626; 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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