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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 8-Nov-2024 | 57-TpBrCF3_2Ag_C-pC6H4-CF3-CO2CH2CF3_CH4_Ethoxy_TS | Sciortino, Giuseppe | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | LANL2DZ 6-31G(D,P) GEN | -4120.92191300; Eh | |||
 | 8-Nov-2024 | 59-TpBrCF3_2Ag_C-pC6H4-CF3-CO2CH2CF3_CH4_Oxy_TS | Sciortino, Giuseppe | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | LANL2DZ 6-31G(D,P) GEN | -4120.92759526; Eh | |||
 | 8-Nov-2024 | 55-TpBr_3Ag_C-pC6H4-CF3-CO2CH2CF3_CH4_Oxy_TS | Sciortino, Giuseppe | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RB3LYP | LANL2DZ 6-31G(D,P) GEN | -2174.13776125; Eh | |||
 | 8-Nov-2024 | 67-Rh2-Ac4-C-Ph-CO2Et | Sciortino, Giuseppe | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | RB3LYP | 6-31G(D,P) LANL2DZ GEN | -1670.72790035; Eh | |||
 | 8-Nov-2024 | 22-TpBrCF3_2Ag_C-pCF3Ph-CO2CH2CF3 | Sciortino, Giuseppe | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-31G(D,P) GEN | -4080.41118051; Eh | |||
 | 8-Nov-2024 | 23-TpF27Ag_C-pCF3Ph-CO2CH2CF3 | Sciortino, Giuseppe | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-31G(D,P) GEN | -5396.61077596; Eh | |||
 | 8-Nov-2024 | 21-TpBrCF3_2Ag_C-Ph-CO2Et | Sciortino, Giuseppe | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-31G(D,P) GEN | -3445.67411274; Eh | |||
 | 8-Nov-2024 | 24-TpF27Ag_C-Ph-CO2Et | Sciortino, Giuseppe | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-31G(D,P) GEN | -4761.87262562; Eh | |||
 | 8-Nov-2024 | 20-TpBrCF3_2Ag_CHCF3 | Sciortino, Giuseppe | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-31G(D,P) GEN | -3284.37200683; Eh | |||
 | 12-Nov-2024 | /SN2_Vs_CHAA INT1_CHAA | Apaloo-Messan, Edmond | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | UB3LYP | 6-31G(D) LANL2DZ GENECP | -1593.68351153; Eh |
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