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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 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 TS0 | von Wolff, Niklas | Gaussian; 16; AM64L-G16RevC.01 | Geometry optimization TS | RM06L | DEF2SVP DEF2SVP/W06 | -1558.33568042; Eh | ||||
22-Aug-2022 | /Orca 9 | von Wolff, Niklas | Orca; 4.2.1; RELEASE | Single point | RKS | def2-TZVPP; def2-tzvpp/c | -1559.05957346; Eh | ||||
22-Aug-2022 | /Orca 8 | von Wolff, Niklas | Orca; 4.2.1; RELEASE | Single point | RKS | def2-TZVPP; def2-tzvpp/c | -1403.99204066; Eh | ||||
22-Aug-2022 | /Orca 5 | von Wolff, Niklas | Orca; 4.2.1; RELEASE | Single point | RKS | def2-TZVPP; def2-tzvpp/c | -1405.18241223; Eh | ||||
22-Aug-2022 | /Orca 6 | von Wolff, Niklas | Orca; 4.2.1; RELEASE | Single point | RKS | def2-TZVPP; def2-tzvpp/c | -1404.72799368; Eh | ||||
22-Aug-2022 | /Orca 7 | von Wolff, Niklas | Orca; 4.2.1; RELEASE | Single point | RKS | def2-TZVPP; def2-tzvpp/c | -1404.63982365; Eh | ||||
22-Aug-2022 | /Orca TS0ox | von Wolff, Niklas | Orca; 4.2.1; RELEASE | Single point | RKS | def2-TZVPP; def2-tzvpp/c | -1558.98879671; Eh | ||||
22-Aug-2022 | /Orca TS3A | von Wolff, Niklas | Orca; 4.2.1; RELEASE | Single point | RKS | def2-TZVPP; def2-tzvpp/c | -1560.34847105; Eh |
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