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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 14-Aug-2024 | C60CPH-66-La3+-P | Cui, Chengxing | Gaussian; 16; EM64L-G16RevA.03 | Geometry optimization Minimum | RM062X | 6-31G(D,P) SDD GENECP | -2914.00237136; Eh | |||
 | 14-Aug-2024 | C60CPH-66-La3+-TS | Cui, Chengxing | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RM062X | 6-31G(D,P) SDD GENECP | -2913.96750174; Eh | |||
 | 8-Nov-2024 | 75-Rh2-Ac4-C-Ph-CO2Et-CH4_Ethoxy_TS | Sciortino, Giuseppe | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Structure | RB3LYP | 6-31G(D,P) LANL2DZ GEN | -1711.22386484; Eh | |||
 | 8-Nov-2024 | 54-TpBr_3Ag_C-pC6H4-CF3-CO2CH2CF3_CH4_Oxy_Int-I | Sciortino, Giuseppe | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-31G(D,P) GEN | -2174.16290170; Eh | |||
 | 8-Nov-2024 | 52-TpBr_3Ag_C-pC6H4-CF3-CO2CH2CF3_CH4_Ethoxy_Int-I | Sciortino, Giuseppe | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | LANL2DZ 6-31G(D,P) GEN | -2174.15944640; Eh | |||
 | 8-Nov-2024 | 53-TpBr_3Ag_C-pC6H4-CF3-CO2CH2CF3_CH4_Ethoxy_TS | Sciortino, Giuseppe | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RB3LYP | LANL2DZ 6-31G(D,P) GEN | -2174.13482154; Eh | |||
 | 8-Nov-2024 | 50-TpF27_Ag_C-Ph-CO2Et_CH4_Oxy_Int-I | Sciortino, Giuseppe | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-31G(D,P) GEN | -4802.40531987; Eh | |||
 | 8-Nov-2024 | 49-k2-TpF27Ag_C-Ph-CO2Et_CH4_Ethoxy_TS | Sciortino, Giuseppe | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RB3LYP | LANL2DZ 6-31G(D,P) GEN | -4802.38117110; Eh | |||
 | 8-Nov-2024 | 51-TpF27_Ag_C-Ph-CO2Et_CH4_Oxy_TS | Sciortino, Giuseppe | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RB3LYP | LANL2DZ 6-31G(D,P) GEN | -4802.37967504; Eh | |||
 | 8-Nov-2024 | 26-TpBr_3Ag_C-p-CF3Ph-CO2CH2CF3 | Sciortino, Giuseppe | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-31G(D,P) GEN | -2133.62928148; Eh |
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- 748 Reaction mechanisms
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- 684 Homogeneous catalysis
- 529 Copper
- 372 Cross-coupling
- 327 Photocatalysis
- 322 Halides
- 322 Nickel
- 310 C-H activation
- 294 Imine Condensation
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