Search
Add filters:
Use filters to refine the search results.
Item hits:
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 8-Nov-2024 | 74-Rh2-Ac4-C-Ph-CO2Et-CH4_Ethoxy_Int-I | Sciortino, Giuseppe | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | RB3LYP | 6-31G(D,P) LANL2DZ GEN | -1711.26069103; Eh | |||
 | 8-Nov-2024 | 68-Rh2-Ac4-C-pCF3Ph-CO2CH2CF3 | Sciortino, Giuseppe | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | RB3LYP | 6-31G(D,P) LANL2DZ GEN | -2305.47530285; Eh | |||
 | 8-Nov-2024 | 70-Rh2-Ac4-CHCO2Et-CH4_Ethoxy_Int-I | Sciortino, Giuseppe | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | RB3LYP | 6-31G(D,P) LANL2DZ GEN | -1480.15634442; Eh | |||
 | 8-Nov-2024 | 72-Rh2-Ac4-CHCO2Et-CH4_Oxy_Int-I | Sciortino, Giuseppe | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | RB3LYP | 6-31G(D,P) LANL2DZ GEN | -1480.15773763; Eh | |||
 | 8-Nov-2024 | 71-Rh2-Ac4-CHCO2Et-CH4_Ethoxy_TS | Sciortino, Giuseppe | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Structure | RB3LYP | 6-31G(D,P) LANL2DZ GEN | -1480.14440304; Eh | |||
 | 8-Nov-2024 | 73-Rh2-Ac4-CHCO2Et-CH4_Oxy_TS | Sciortino, Giuseppe | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Structure | RB3LYP | 6-31G(D,P) LANL2DZ GEN | -1480.14576603; 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 |
Results 81-90 of 12354 (Search time: 0.003 seconds).
Discover
Subject
- 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
- next >
Calculation type