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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
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 | P_1_2 | Wang-Yeuk, Kong | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RwB97XD | DEF2SVPP | -1269.03199752; Eh | ||||
16-May-2023 | IM0 | Wang-Yeuk, Kong | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RwB97XD | DEF2SVPP | -2982.41702142; Eh | ||||
16-May-2023 | BCF | Wang-Yeuk, Kong | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RwB97XD | DEF2SVPP | -2205.97668995; Eh | ||||
16-May-2023 | IM1 | Wang-Yeuk, Kong | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RwB97XD | DEF2SVPP | -2982.42649547; Eh | ||||
16-May-2023 | P_1_1 | Wang-Yeuk, Kong | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RwB97XD | DEF2SVPP | -1269.02833829; Eh | ||||
16-May-2023 | IM3 | Wang-Yeuk, Kong | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RwB97XD | DEF2SVPP | -3737.57588150; Eh | ||||
16-May-2023 | IM2 | Wang-Yeuk, Kong | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RwB97XD | DEF2SVPP | -3737.52404775; Eh | ||||
16-May-2023 | IM4 | Wang-Yeuk, Kong | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RwB97XD | DEF2SVPP | -1022.72367884; Eh |
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