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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 14-Feb-2022 | /intermediates-electric-field Cu(111)-6x6-2CuC2O4-1-E-p03 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -613.70458053; eV | |||
 | 14-Feb-2022 | /intermediates-electric-field Cu(111)-6x6-2CuC2O4-2-E-n01 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -614.13088383; eV | |||
 | 7-Mar-2023 | Int-VIIi_Me | Sciortino, Giuseppe | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | UB3LYP | 6-31G(D,P) SDD GEN | -1978.71528158; Eh | |||
 | 7-Mar-2023 | MECPi_S=3_2_Me | Sciortino, Giuseppe | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UB3LYP | 6-31G(D,P) SDD GEN | -1978.68844239; Eh | |||
 | 7-Mar-2023 | MECPi_S=1_2_Me | Sciortino, Giuseppe | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UB3LYP | 6-31G(D,P) SDD GEN | -1978.68843658; Eh | |||
 | 7-Mar-2023 | Int-IX_Me | Sciortino, Giuseppe | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | UB3LYP | 6-31G(D,P) SDD GEN | -1978.73489303; Eh | |||
 | 31-Jul-2023 | /M_N_SACs/M_sq_C4N1_C5N1_d/Ru_sq_C4N1_C5N1_d rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -628.42764141; eV | |||
 | 31-Jul-2023 | /M_N_SACs/M_sq_C4N2_C5N0/Au_sq_C4N2_C5N0 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -623.69448090; eV | |||
 | 31-Jul-2023 | /M_N_SACs/M_sq_C4N2_C5N0/Ag_sq_C4N2_C5N0 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -622.13643518; eV | |||
 | 14-Feb-2022 | /intermediates-electric-field Cu(111)-6x6-2CuC2O4-2-E-p02 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -613.83494067; eV |
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- 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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