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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
22-Aug-2022 | /Orca TS0 | von Wolff, Niklas | Orca; 4.2.1; RELEASE | Single point | RKS | def2-TZVPP; def2-tzvpp/c | -1559.17077584; Eh | ||||
22-Aug-2022 | /Gaussian 3 | von Wolff, Niklas | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | RM06L | DEF2SVP DEF2SVP/W06 | -1558.37361427; Eh | ||||
22-Aug-2022 | /Gaussian 2 | von Wolff, Niklas | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | RM06L | DEF2SVP DEF2SVP/W06 | -1403.43698047; Eh | ||||
22-Aug-2022 | /Gaussian TS3A | von Wolff, Niklas | Gaussian; 16; AM64L-G16RevC.01 | Geometry optimization TS | RM06L | DEF2SVP DEF2SVP/W06 | -1559.51332558; Eh | ||||
22-Aug-2022 | /Gaussian TS3B | von Wolff, Niklas | Gaussian; 16; AM64L-G16RevC.01 | Geometry optimization TS | RM06L | DEF2SVP DEF2SVP/W06 | -1404.58422086; Eh | ||||
22-Aug-2022 | /Gaussian RuBPYPF6 | von Wolff, Niklas | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | RM06L | DEF2SVP DEF2SVP/W06 | -3460.06121487; 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 RuBPY | von Wolff, Niklas | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | RM06L | DEF2SVP DEF2SVP/W06 | -1579.79753405; Eh | ||||
22-Aug-2022 | /Gaussian TS1ox | von Wolff, Niklas | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization TS | UM06L | DEF2SVP DEF2SVP/W06 | -1558.17259406; Eh | ||||
22-Aug-2022 | /Gaussian TS1 | von Wolff, Niklas | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization TS | RM06L | DEF2SVP DEF2SVP/W06 | -1558.33475226; Eh |
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