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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 31-Jul-2023 | /M_S_SACs/M_sq_C4S0_C5S2/Co_sq_C4S0_C5S2 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -617.09738471; eV | |||
 | 31-Jul-2023 | /M_S_SACs/M_sq_C4S0_C5S2/Cd_sq_C4S0_C5S2 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -609.30788835; eV | |||
 | 31-Jul-2023 | /M_N_SACs/M_tr_C4N2/Cu_tr_C4N2 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -632.00298633; eV | |||
 | 31-Jul-2023 | /M_N_SACs/M_tr_C4N2/Zn_tr_C4N2 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -631.00584242; eV | |||
 | 31-Jul-2023 | /M_N_SACs/M_tr_C4N2/Pt_tr_C4N2 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -632.70544422; eV | |||
 | 31-Jul-2023 | /M_N_SACs/M_tr_C4N2/Pd_tr_C4N2 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -632.17178539; eV | |||
 | 28-Aug-2024 | SP_c120_prec_radan_nrs | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | - | 6-311+G(D,P) | - | |||
 | 11-Sep-2024 | IIIf | Rodríguez Sugranyes, Arnau | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | SDD 6-31G(D,P) GENECP | -1587.86327779; Eh | |||
| 11-Sep-2024 | IVf | Rodríguez Sugranyes, Arnau | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | SDD 6-31G(D,P) GENECP | -1587.87149724; Eh | |||
 | 18-Jun-2024 | /Transition_states/Au/111 2423-2321 | Morandi, Santiago | vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex | Geometry optimization | DFT | - | - |
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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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