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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 4-Sep-2023 | m062xSP_Q4 | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RM062X | 6-311+G(D,P) SDD GENECP | -1139.5335414; Eh | |||
 | 11-Nov-2022 | /M_C22H12N2_b/Cu_C22H12N2_b rel | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -258.37874918; eV | |||
| 11-Nov-2022 | /M_C22H12N2_a/Cu_C22H12N2_a rel | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -258.78272883; eV | |||
| 11-Nov-2022 | /M_C22H12N2_a/Ag_C22H12N2_a rel | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -257.47420722; eV | |||
| 11-Nov-2022 | /M_C22H12P2_a/Ag_C22H12P2_a rel | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -249.60969245; eV | |||
| 11-Nov-2022 | /M_C21H12S3/Ni_C21H12S3 rel | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -246.79647586; eV | |||
| 11-Nov-2022 | /M_C21H12N3/Os_C21H12N3 rel | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -265.93279501; eV | |||
| 16-Feb-2023 | /M_S_din6_as_c4_6125/Pd_S_din6_as_c4_6125 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -613.00506486; eV | |||
| 16-Feb-2023 | /M_S_din6_as_c4_6125/Pd_S_din6_as_c4_6125 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -612.64124587; eV | |||
| 24-Jul-2023 | /C-H_activation Isomer_III+AcOH | Apaloo-Messan, Edmond | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G(D) LANL2DZ GENECP | -1352.55077562; 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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