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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 14-Aug-2024 | Gd@C60 | Cui, Chengxing | Gaussian; 16; EM64L-G16RevA.03 | Geometry optimization Minimum | UM062X | 6-31G(D,P) SDD GENECP | -3051.17571781; 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 | 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 | 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 | 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 |
Results 1741-1750 of 100136 (Search time: 0.004 seconds).
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Subject
- 13581 Heterogeneous catalysis
- 12448 Adsorption
- 12178 Transition metals
- 7049 Transition states
- 4273 Supramolecular chemistry
- 4255 Nanostructures
- 4232 Conformation analysis
- 4232 Electrochemical CO₂ reduction
- 4232 N-Oxides
- 3914 Copper
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