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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 8-Nov-2024 | 30-TpBr_3Ag_CHCO2Et_CH4_Oxy_Int-I | Sciortino, Giuseppe | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-31G(D,P) GEN | -1308.31020329; Eh | |||
 | 8-Nov-2024 | 31-TpBr_3Ag_CHCO2Et_CH4_Oxy_TS | Sciortino, Giuseppe | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Structure | RB3LYP | LANL2DZ 6-31G(D,P) GEN | -1308.30130443; Eh | |||
 | 8-Nov-2024 | 29-TpBr_3Ag_CHCO2Et_CH4_Ethoxy_TS | Sciortino, Giuseppe | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RB3LYP | LANL2DZ 6-31G(D,P) GEN | -1308.30437203; Eh | |||
 | 8-Nov-2024 | 27-TpBr_3Ag_CHCF3 | Sciortino, Giuseppe | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-31G(D,P) GEN | -1337.59247813; Eh | |||
 | 23-Jul-2025 | /TiO2(110)/CxHyS/Propane-2-thione/hollow_M5c-Obr config_3 | Van Hout, Thomas | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -1135.35530308; eV | |||
 | 26-Aug-2024 | pyrrole_phenyl_imine_phenyl_geom7_w3_HLT_nodisp | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311G(D,P) | -3602.7903911; Eh | |||
| 26-Aug-2024 | pyrrole_phenyl_imine_phenyl_geom7_w4_HLT | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-311G(D,P) | -3679.7632992; Eh | |||
| 26-Aug-2024 | pyrrole_phenyl_imine_phenyl_geom7_w3_opt | García-Padilla, Eduardo | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RBP86 | 6-31G(D) | -3602.34508078; Eh | |||
 | 8-Nov-2024 | 00-TpBrCF3_2Ag_CHCO2Et | Sciortino, Giuseppe | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-31G(D,P) GEN | -3214.56317628; Eh | |||
 | 8-Nov-2024 | 01-TpBrCF3_2Ag_CHCF3 | Sciortino, Giuseppe | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | LANL2DZ 6-31G(D,P) GEN | -3284.37224078; 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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