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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 26-Aug-2024 | pyrrole_phenyl_imine_phenyl_nox_HLT_b3lyp_gd3bj_6311Gdp | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311G(D,P) | -3697.4580862; Eh | |||
| 26-Aug-2024 | pyrrole_phenyl_imine_phenyl_nox_HLT_b3lyp_6311Gdp | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311G(D,P) | -3696.9280754; Eh | |||
| 26-Aug-2024 | pyrrole_phenyl_imine_phenyl_nox_HLT_6311Gdp_m062x | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RM062X | 6-311G(D,P) | -3695.5464331; Eh | |||
 | 16-Jan-2026 | /FG_dataset/group3N/au/111 au-39N1-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -220.51612884; eV | |||
 | 16-Jan-2026 | /FG_dataset/group3N/au/111 au-39N2-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -220.55237016; eV | |||
 | 16-Jan-2026 | /FG_dataset/group3N/au/111 au-39N3-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -220.20048470; eV | |||
 | 16-Jan-2026 | /FG_dataset/aromatics/pt/111 pt-45N1-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -346.82606856; eV | |||
 | 16-Jan-2026 | /FG_dataset/aromatics/pt/111 pt-45N1-b | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -346.89753510; eV | |||
| 19-Mar-2026 | /AsMoW As01Mo10W01O39-2H-iso-3991680 | Buils, Jordi | ADF; 2019; 304 | Geometry optimization | PBE | TZP | -16.11539310; Eh | |||
| 26-Aug-2024 | pyrrole_phenyl_imine_phenyl_geom2_w4_HLT_nodisp | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311G(D,P) | -3679.2651792; Eh |
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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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