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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 8-Nov-2024 | 56-TpBrCF3_2Ag_C-pC6H4-CF3-CO2CH2CF3_CH4_Ethoxy_Int-I | Sciortino, Giuseppe | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-31G(D,P) GEN | -4120.94477731; Eh | |||
 | 8-Nov-2024 | 58-TpBrCF3_2Ag_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 | -4120.94601273; Eh | |||
 | 14-Aug-2024 | C60CPH-65-Gd-Int | Cui, Chengxing | Gaussian; 16; EM64L-G16RevA.03 | Geometry optimization Minimum | UM062X | GENECP | -3245.19085471; Eh | |||
 | 8-Nov-2024 | 60-TpF27_Ag_C-pC6H4-CF3-CO2CH2CF3_CH4_Ethoxy_Int-I | Sciortino, Giuseppe | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-31G(D,P) GEN | -5437.14357082; Eh | |||
 | 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 | |||
 | 14-Aug-2024 | C60 | Cui, Chengxing | Gaussian; 09; EM64L-G09RevA.02 | Single point Structure | RM062X | 6-31G(D,P) | -2285.45607860; Eh | |||
 | 8-Nov-2024 | 32-TpBrCF3_2Ag_CHCO2Et_CH4_Ethoxy_Int-I | Sciortino, Giuseppe | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-31G(D,P) GEN | -3255.09590648; Eh | |||
 | 8-Nov-2024 | 33-TpBrCF3_2Ag_CHCO2Et_CH4_Ethoxy_TS | Sciortino, Giuseppe | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RB3LYP | LANL2DZ 6-31G(D,P) GEN | -3255.09367914; 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 |
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- 748 Reaction mechanisms
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