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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 6-Sep-2022 | /Decanol_adsorption (520)-decanol | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -536.83232187; eV | |||
 | 6-Sep-2022 | /References Decanol | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -179.44320760; eV | |||
 | 16-Feb-2023 | /M_S_din6_as_c3_124/Cu_S_din6_as_c3_124 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -606.72739342; eV | |||
 | 16-Sep-2022 | /Retention i5-Cl-trans-t-1 | Lopez Resano, Sara | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | LANL2DZ 6-31G* GENECP | -3569.05337303; Eh | |||
 | 16-Sep-2022 | /Cationic_system TS45-+-t-2 | Lopez Resano, Sara | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | UB3LYP | LANL2DZ 6-31G* GENECP | -3069.31036871; Eh | |||
 | 16-Sep-2022 | /Cationic_system TS45-+-s | Lopez Resano, Sara | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | LANL2DZ 6-31G* GENECP | -3069.30422104; Eh | |||
 | 16-Sep-2022 | /MECP/MECP4/Cl SP-MECP4-Cl-1 | Lopez Resano, Sara | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311++G** GENECP | -3220.6799611; Eh | |||
 | 16-Sep-2022 | /MECP/MECP5/Cat SP-MECP5-+-1 | Lopez Resano, Sara | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311++G** GENECP | -3070.0678822; Eh | |||
| 16-Feb-2023 | /M_S_din6_as_c3_123/Ir_S_din6_as_c3_123 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -611.60213023; eV | |||
| 16-Feb-2023 | /M_S_din6_as_c3_124/Cd_S_din6_as_c3_124 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -604.83111216; eV |
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Subject
- 13581 Heterogeneous catalysis
- 12448 Adsorption
- 12178 Transition metals
- 7049 Transition states
- 4273 Supramolecular chemistry
- 4255 Nanostructures
- 4232 Conformation analysis
- 4232 Electrochemical CO₂ reduction
- 4232 N-Oxides
- 3914 Copper
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