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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 11-May-2021 | MECP-B_-A_-triplet | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UM06 | 6-31+G(D) GENECP | -1283.15053809; Eh | |||
 | 11-May-2021 | TS-D_-E_ | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RM06 | 6-31+G(D) GENECP | -1283.20390852; Eh | |||
 | 11-May-2021 | TS-B_-D_ | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RM06 | 6-31+G(D) GENECP | -1283.13505602; Eh | |||
 | 11-May-2021 | E_ | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM06 | 6-31+G(D) GENECP | -1283.24606199; Eh | |||
 | 29-Nov-2021 | /Adatoms/Bridge Au-1-2 | Morales-Vidal, Jordi | vasp; 5.4.1; 05Feb16 (build Jul 31 2017 15:54:50) complex | Geometry optimization | DFT | - | -1096.36811360; eV | |||
 | 6-Aug-2020 | /opt/intermediates/Rh/CHCl hcp | Pablo-García, Sergio | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -265.42334210; eV | |||
 | 19-Jan-2022 | /benchmark-Hubbard 3O-doped-Ni(100)-3x3-CH2-U-5_0 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -243.82244035; eV | |||
 | 19-Jan-2022 | /benchmark-Hubbard 3O-doped-Ni(100)-3x3-CH2-U-6_3 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -210.16428714; eV | |||
 | 19-Jan-2022 | /benchmark-Hubbard 3O-doped-Ni(100)-3x3-CH2-U-3_0 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -313.27397448; eV | |||
 | 19-Jan-2022 | /benchmark-Hubbard 3O-doped-Ni(100)-3x3-COOH-U-1_0 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -414.35194588; eV |
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- 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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