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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 8-Nov-2024 | 40-TpBr_3Ag_C-Ph-CO2Et_CH4_Ethoxy_Int-I | Sciortino, Giuseppe | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-31G(D,P) GEN | -1539.41652363; Eh | |||
 | 8-Nov-2024 | 35-TpBrCF3_2Ag_CHCO2Et_CH4_Oxy_TS | Sciortino, Giuseppe | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Structure | RB3LYP | LANL2DZ 6-31G(D,P) GEN | -3255.08805816; Eh | |||
 | 8-Nov-2024 | 36-TpF27_Ag_CHCO2Et_CH4_Ethoxy_Int-I | Sciortino, Giuseppe | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-31G(D,P) GEN | -4571.29961952; Eh | |||
 | 8-Nov-2024 | 38-TpF27_Ag_CHCO2Et_CH4_Oxy_Int-I | Sciortino, Giuseppe | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-31G(D,P) GEN | -4571.29833603; Eh | |||
 | 8-Nov-2024 | 39-TpF27_Ag_CHCO2Et_CH4_Oxy_TS | Sciortino, Giuseppe | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Structure | RB3LYP | LANL2DZ 6-31G(D,P) GEN | -4571.29287521; Eh | |||
 | 8-Nov-2024 | 37-TpF27Ag_CHCO2Et_CH4_Ethoxy_TS | Sciortino, Giuseppe | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Structure | RB3LYP | LANL2DZ 6-31G(D,P) GEN | -4571.29819454; Eh | |||
 | 26-Aug-2024 | pyrrole_phenyl_imine_phenyl_geom9_w4_HLT_nodisp | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311G(D,P) | -3679.2588937; Eh | |||
| 26-Aug-2024 | pyrrole_phenyl_imine_phenyl_geom7_w4_HLT_nodisp | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311G(D,P) | -3679.2695257; Eh | |||
| 26-Aug-2024 | pyrrole_phenyl_imine_phenyl_geom9_w4_HLT | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311G(D,P) | -3679.7619679; Eh | |||
| 26-Aug-2024 | pyrrole_phenyl_imine_phenyl_geom7_w4_opt | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RBP86 | 6-31G(D) | -3678.78397946; 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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