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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 19-Nov-2024 | /Ag/211/K_3_H2O/slab 1 | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -200.08639694; eV | |||
 | 26-Aug-2024 | pyrrole_phenyl_imine_ethynyl_HLT_b3lyp_gd3bj_6311Gdp | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311G(D,P) | -2849.0273955; Eh | |||
| 26-Aug-2024 | pyrrole_phenyl_imine_ethynyl_HLT_b3lyp_6311Gdp | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311G(D,P) | -2848.6287263; Eh | |||
| 26-Aug-2024 | pyrrole_phenyl_imine_HLT_b3lyp_gd3bj_6311Gdp | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311G(D,P) | -2449.2383757; Eh | |||
| 26-Aug-2024 | pyrrole_phenyl_imine_ethynyl_HLT_6311Gdp_m062x | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RM062X | 6-311G(D,P) | -2847.5824701; Eh | |||
| 26-Aug-2024 | pyrrole_phenyl_imine_ethynyl_HLT_m062x_ccpvtz | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RM062X | CC-PVTZ | -2847.8642263; Eh | |||
| 26-Aug-2024 | pyrrole_phenyl_imine_HLT_b3lyp_6311Gdp | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311G(D,P) | -2448.9089832; Eh | |||
| 26-Aug-2024 | pyrrole_phenyl_imine_HLT_6311Gdp_m062x | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RM062X | 6-311G(D,P) | -2447.9874636; Eh | |||
| 26-Aug-2024 | pyrrole_phenyl_imine_ethynyl_opt | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RBP86 | 6-31G(D) | -2848.32775498; Eh | |||
| 26-Aug-2024 | pyrrole_phenyl_imine_HLT_m062x_ccpvtz | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RM062X | CC-PVTZ | -2448.2294569; 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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