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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 INT4 | Wang-Yeuk, Kong | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | UwB97XD | DEF2SVP | -1754.20140093; Eh | ||||
23-Dec-2023 | /Reactant_Common_Intermediates SF5_Radical | Wang-Yeuk, Kong | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | UwB97XD | DEF2SVP | -896.585999305; Eh | ||||
23-Dec-2023 | /Radical_addition_comparison TS4 | Wang-Yeuk, Kong | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | UwB97XD | DEF2SVP | -1870.77622092; Eh | ||||
23-Dec-2023 | /Radical_addition_comparison TS5 | Wang-Yeuk, Kong | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | UwB97XD | DEF2SVP | -1754.18216446; Eh | ||||
23-Dec-2023 | /Outersphere_SET 35_radical_cation | Wang-Yeuk, Kong | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | UwB97XD | DEF2SVP | -934.614950915; Eh | ||||
23-Dec-2023 | /Initiation_TS TS_Initiation | Wang-Yeuk, Kong | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | UwB97XD | DEF2SVP | -2291.50651880; Eh | ||||
12-Aug-2023 | IM1 | Wang-Yeuk, Kong | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | UwB97XD | DEF2SVP | -1831.52621388; Eh | ||||
12-Aug-2023 | IM2 | Wang-Yeuk, Kong | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | UwB97XD | DEF2SVP | -1870.83767693; Eh | ||||
12-Aug-2023 | IM3 | Wang-Yeuk, Kong | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | UwB97XD | DEF2SVP | -1754.20140093; Eh | ||||
12-Aug-2023 | TS1 | Wang-Yeuk, Kong | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | UwB97XD | DEF2SVP | -1831.48660760; Eh |
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