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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 29-Aug-2024 | /NF-BM NF-BM-R3_P3 | Tolbatov, Iogann | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | CC-PVTZ | -460.844959324; Eh | |||
 | 8-Nov-2024 | 78-Rh2-Ac4-C-pCF3Ph-CO2CH2CF3-CH4_Ethoxy_Int-I | Sciortino, Giuseppe | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | RB3LYP | 6-31G(D,P) LANL2DZ GEN | -2346.00613826; Eh | |||
 | 8-Nov-2024 | 79-Rh2-Ac4-C-pCF3Ph-CO2CH2CF3-CH4_Ethoxy_TS | Sciortino, Giuseppe | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Structure | RB3LYP | 6-31G(D,P) LANL2DZ GEN | -2345.97546787; Eh | |||
 | 8-Nov-2024 | 81-Rh2-Ac4-C-pCF3Ph-CO2CH2CF3-CH4_Oxy_TS | Sciortino, Giuseppe | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | RB3LYP | 6-31G(D,P) LANL2DZ GEN | -2345.97313421; Eh | |||
 | 8-Nov-2024 | 76-Rh2-Ac4-C-Ph-CO2Et-CH4_Oxy_Int-I | Sciortino, Giuseppe | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | RB3LYP | 6-31G(D,P) LANL2DZ GEN | -1711.25974857; 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 | 77-Rh2-Ac4-C-Ph-CO2Et-CH4_Oxy_TS | Sciortino, Giuseppe | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | RB3LYP | 6-31G(D,P) LANL2DZ GEN | -1711.22145924; Eh | |||
 | 8-Nov-2024 | 82-Rh2-Ac4-CHCF3-CH4_Int-I | Sciortino, Giuseppe | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | RB3LYP | 6-31G(D,P) LANL2DZ GEN | -1549.97883621; Eh | |||
 | 8-Nov-2024 | 62-TpF27_Ag_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 | -5437.14472710; Eh | |||
 | 8-Nov-2024 | 61-k2-TpF27Ag_C-pC6H4-CF3-CO2CH2CF3_CH4_Ethoxy_TS | Sciortino, Giuseppe | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | LANL2DZ 6-31G(D,P) GEN | -5437.12434527; Eh |
Results 11611-11620 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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