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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
16-May-2023 | TS1 | Wang-Yeuk, Kong | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | RwB97XD | DEF2SVPP | -2982.40748664; Eh | ||||
16-May-2023 | IM7_1_2 | Wang-Yeuk, Kong | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RwB97XD | DEF2SVPP | -3983.86108987; Eh | ||||
16-May-2023 | IM8_1_2 | Wang-Yeuk, Kong | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RwB97XD | DEF2SVPP | -3983.87620942; Eh | ||||
16-May-2023 | IM7_1_1 | Wang-Yeuk, Kong | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RwB97XD | DEF2SVPP | -3983.86165778; Eh | ||||
16-May-2023 | IM8_1_1 | Wang-Yeuk, Kong | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RwB97XD | DEF2SVPP | -3983.88140049; Eh | ||||
16-May-2023 | IM3 | Wang-Yeuk, Kong | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RwB97XD | DEF2SVPP | -3737.57588150; Eh | ||||
16-May-2023 | IM6 | Wang-Yeuk, Kong | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RwB97XD | DEF2SVPP | -3228.77516039; Eh | ||||
16-May-2023 | IM5 | Wang-Yeuk, Kong | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RwB97XD | DEF2SVPP | -3228.73197420; 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 | IM4 | Wang-Yeuk, Kong | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RwB97XD | DEF2SVPP | -1022.72367884; Eh |
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