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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
22-Aug-2022 | /Gaussian 9 | von Wolff, Niklas | Gaussian; 16; AM64L-G16RevC.01 | Geometry optimization Minimum | UM06L | DEF2SVP DEF2SVP/W06 | -1558.22593777; Eh | ||||
22-Aug-2022 | /Gaussian 8 | von Wolff, Niklas | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | UM06L | DEF2SVP DEF2SVP/W06 | -1403.28607758; Eh | ||||
22-Aug-2022 | /Gaussian 6 | von Wolff, Niklas | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | UM06L | DEF2SVP DEF2SVP/W06 | -1404.02223640; Eh | ||||
22-Aug-2022 | /Gaussian 5 | von Wolff, Niklas | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | UM06L | DEF2SVP DEF2SVP/W06 | -1404.47336424; Eh | ||||
22-Aug-2022 | /Gaussian TS3Aox | von Wolff, Niklas | Gaussian; 16; AM64L-G16RevC.01 | Geometry optimization TS | UM06L | DEF2SVP DEF2SVP/W06 | -1559.35860485; Eh | ||||
22-Aug-2022 | /Gaussian TS3Box | von Wolff, Niklas | Gaussian; 16; AM64L-G16RevC.01 | Geometry optimization TS | UM06L | DEF2SVP DEF2SVP/W06 | -1404.41976060; Eh | ||||
22-Aug-2022 | /Gaussian TS0ox | von Wolff, Niklas | Gaussian; 16; AM64L-G16RevC.01 | Geometry optimization TS | UM06L | DEF2SVP DEF2SVP/W06 | -1558.16868940; Eh | ||||
22-Aug-2022 | /Gaussian TS2ox | von Wolff, Niklas | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization TS | UM06L | DEF2SVP DEF2SVP/W06 | -1558.15186979; Eh | ||||
22-Aug-2022 | /Gaussian RuBPY+ | von Wolff, Niklas | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | UM06L | DEF2SVP DEF2SVP/W06 | -3459.86822428; Eh | ||||
22-Aug-2022 | /Gaussian TS1ox | von Wolff, Niklas | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization TS | UM06L | DEF2SVP DEF2SVP/W06 | -1558.17259406; Eh |
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