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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-25_1-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -112.95752255; eV | |||
 | 16-Jan-2026 | /FG_dataset/carbamate_esters/zn/0001 zn-13_1-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -96.61040200; eV | |||
 | 16-Jan-2026 | /FG_dataset/group4/os/0001 os-3623-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -582.26844364; eV | |||
 | 16-Jan-2026 | /FG_dataset/group4/os/0001 os-3631-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -589.51009649; eV | |||
 | 16-Jan-2026 | /FG_dataset/group4/os/0001 os-3632-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -588.57448169; eV | |||
 | 19-Mar-2026 | /PMoW P01Mo02W10O40-2H-iso-32659200 | Buils, Jordi | ADF; 2019 | Geometry optimization | PBE | TZP | -16.83987608; Eh | |||
| 19-Mar-2026 | /PMoW P01Mo01W08O31-3H-iso-600 | Buils, Jordi | ADF; 2019 | Geometry optimization | PBE | TZP | -12.94339795; Eh | |||
 | 16-Jan-2026 | /FG_dataset/carbamate_esters/zn/0001 zn-37_4-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -129.35663446; eV | |||
 | 16-Jan-2026 | /FG_dataset/carbamate_esters/zn/0001 zn-49_1-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -146.41735459; eV | |||
 | 16-Jan-2026 | /FG_dataset/carbamate_esters/zn/0001 zn-49_3-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -146.55077518; eV |
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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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