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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
23-Dec-2023 | /Radical_addition_comparison 52 | Wang-Yeuk, Kong | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | DEF2SVP | -974.189161211; Eh | ||||
23-Dec-2023 | /Radical_addition_comparison 47 | Wang-Yeuk, Kong | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | DEF2SVP | -857.593429186; Eh | ||||
16-May-2023 | Reactant_Silyl_enol_ether | Wang-Yeuk, Kong | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RwB97XD | DEF2SVPP | -755.076227481; Eh | ||||
16-May-2023 | Reactant_Cyclopropene | Wang-Yeuk, Kong | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RwB97XD | DEF2SVPP | -776.407554620; Eh | ||||
16-May-2023 | TS5_1_1 | Wang-Yeuk, Kong | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RwB97XD | DEF2SVPP | -3983.85002407; Eh | ||||
16-May-2023 | P_1_2 | Wang-Yeuk, Kong | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RwB97XD | DEF2SVPP | -1269.03199752; Eh | ||||
16-May-2023 | TS3 | Wang-Yeuk, Kong | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RwB97XD | DEF2SVPP | -3737.57285216; Eh | ||||
16-May-2023 | TS2 | Wang-Yeuk, Kong | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RwB97XD | DEF2SVPP | -3737.52068499; Eh | ||||
16-May-2023 | TS4 | Wang-Yeuk, Kong | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RwB97XD | DEF2SVPP | -3228.73183611; Eh | ||||
16-May-2023 | TMSF | Wang-Yeuk, Kong | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RwB97XD | DEF2SVPP | -508.835337593; Eh |
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