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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 16-Jan-2026 | /FG_dataset/group3N/au/111 au-39N4-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -220.00332621; eV | |||
 | 16-Jan-2026 | /FG_dataset/group3N/au/111 au-49N1-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -228.87857594; eV | |||
 | 16-Jan-2026 | /FG_dataset/aromatics/pt/111 pt-55N1-b | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -355.27696777; eV | |||
 | 16-Jan-2026 | /FG_dataset/aromatics/pt/111 pt-5601-a | Morandi, Santiago | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -351.14679549; eV | |||
 | 26-Aug-2024 | pyrrole_phenyl_imine_phenyl_azido_HLT_b3lyp_gd3bj_6311Gdp | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311G(D,P) | -3900.4286366; Eh | |||
| 26-Aug-2024 | pyrrole_phenyl_imine_phenyl_azido_HLT_b3lyp_6311Gdp_nodisp | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311G(D,P) | -3899.8710696; Eh | |||
| 26-Aug-2024 | pyrrole_phenyl_imine_phenyl_azido_HLT_b3lyp_6311Gdp | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311G(D,P) | -3899.8710696; Eh | |||
| 26-Aug-2024 | pyrrole_phenyl_imine_phenyl_azido_HLT_6311Gdp_m062x | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RM062X | 6-311G(D,P) | -3898.4304028; Eh | |||
| 26-Aug-2024 | pyrrole_phenyl_imine_phenyl_azido_HLT_m062x_ccpvtz | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RM062X | CC-PVTZ | -3898.8175469; Eh | |||
| 26-Aug-2024 | pyrrole_phenyl_imine_phenyl_azido_2_opt | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RBP86 | 6-31G(D) | -3899.48614534; 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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