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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 8-Nov-2024 | 06-TpF27-Int-I | Sciortino, Giuseppe | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-31G(D,P) GEN | -4710.14324827; Eh | |||
 | 8-Nov-2024 | 44-TpBrCF3_2Ag_C-Ph-CO2Et_CH4_Ethoxy_Int-I | Sciortino, Giuseppe | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-31G(D,P) GEN | -3486.20474477; Eh | |||
 | 8-Nov-2024 | 46-TpBrCF3_2Ag_C-Ph-CO2Et_CH4_Oxy_Int-I | Sciortino, Giuseppe | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-31G(D,P) GEN | -3486.20599587; Eh | |||
 | 8-Nov-2024 | 45-TpBrCF3_2Ag_C-Ph-CO2Et_CH4_Ethoxy_TS | Sciortino, Giuseppe | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Structure | RB3LYP | LANL2DZ 6-31G(D,P) GEN | -3486.17807205; Eh | |||
 | 8-Nov-2024 | 47-TpBrCF3_2Ag_C-Ph-CO2Et_CH4_Oxy_TS | Sciortino, Giuseppe | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RB3LYP | LANL2DZ 6-31G(D,P) GEN | -3486.17883619; Eh | |||
 | 8-Nov-2024 | 16-TpBrCF3_2Ag_CHCO2Et | Sciortino, Giuseppe | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-31G(D,P) GEN | -3214.56300053; Eh | |||
 | 8-Nov-2024 | 18-TpF27Ag_CHCO2Et | Sciortino, Giuseppe | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-31G(D,P) GEN | -4530.76821627; Eh | |||
 | 8-Nov-2024 | 19-TpF27Ag_CHCO2Et | Sciortino, Giuseppe | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-31G(D,P) GEN | -4530.76824975; Eh | |||
 | 8-Nov-2024 | 17-TpBr_3Ag_CHCO2Et | Sciortino, Giuseppe | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-31G(D,P) GEN | -1267.77759698; Eh | |||
 | 8-Nov-2024 | 14-TSSec-EthOxyB | Sciortino, Giuseppe | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | LANL2DZ 6-31G(D,P) GEN | -3333.74059430; Eh |
Results 11671-11680 of 12948 (Search time: 0.009 seconds).
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- 748 Reaction mechanisms
- 705 Density functional calculations
- 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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