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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 1+ | von Wolff, Niklas | Orca; 4.2.1; RELEASE | Single point | RKS | def2-TZVPP; def2-tzvpp/c | -1864.85455873; Eh | |||
 | 22-Aug-2022 | /Orca TS2ox | von Wolff, Niklas | Orca; 4.2.1; RELEASE | Single point | RKS | def2-TZVPP; def2-tzvpp/c | -1558.98010883; Eh | |||
 | 22-Aug-2022 | /Orca TS1ox | von Wolff, Niklas | Orca; 4.2.1; RELEASE | Single point | RKS | def2-TZVPP; def2-tzvpp/c | -1559.00296155; Eh | |||
 | 22-Aug-2022 | /Orca TS2 | von Wolff, Niklas | Orca; 4.2.1; RELEASE | Single point | RKS | def2-TZVPP; def2-tzvpp/c | -1559.17491575; 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 4 | von Wolff, Niklas | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | RM06L | DEF2SVP DEF2SVP/W06 | -1404.63332450; Eh | |||
 | 22-Aug-2022 | /Gaussian 7 | von Wolff, Niklas | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | RM06L | DEF2SVP DEF2SVP/W06 | -1403.93308966; 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 |
Results 151-160 of 636 (Search time: 0.0 seconds).