Browsing by Author von Wolff, Niklas
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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
26-Mar-2024 | 1 | von Wolff, Niklas | Gaussian; 16; AM64L-G16RevC.01 | Geometry optimization Minimum | RB97D | DEF2TZVP DEF2TZVP/W06 | -12212.5299131; Eh | ||||
21-Apr-2024 | 1 | von Wolff, Niklas | Gaussian; 16; AM64L-G16RevC.01 | Geometry optimization Minimum | RM06L | DEF2SVP DEF2SVP/W06 | -1862.20301222; Eh | ||||
21-Apr-2024 | 1-CO | von Wolff, Niklas | Gaussian; 16; AM64L-G16RevC.01 | Geometry optimization Minimum | RM06L | DEF2SVP DEF2SVP/W06 | -1975.42897066; Eh | ||||
21-Apr-2024 | 1-CO_SP | von Wolff, Niklas | Orca; 4.2.1; RELEASE | Single point | RKS | def2-TZVPP; def2-tzvpp/c | -1976.42020286; Eh | ||||
19-Nov-2020 | 17 | von Wolff, Niklas | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | RM06L | DEF2TZVP DEF2TZVP/W06 | -1518.97020041; Eh | ||||
19-Nov-2020 | 17 | von Wolff, Niklas | Orca; 4.2.1; RELEASE | Single point | RKS | def2-TZVPP; def2-tzvpp/c | -1518.50483480; Eh | ||||
19-Nov-2020 | 18 | von Wolff, Niklas | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | RM06L | DEF2TZVP DEF2TZVP/W06 | -1405.82146168; Eh | ||||
19-Nov-2020 | 18 | von Wolff, Niklas | Orca; 4.2.1; RELEASE | Single point | RKS | def2-TZVPP; def2-tzvpp/c | -1405.35304986; Eh | ||||
21-Apr-2024 | 1_SP | von Wolff, Niklas | Orca; 4.2.1; RELEASE | Single point | RKS | def2-TZVPP; def2-tzvpp/c | - | ||||
26-Mar-2024 | 1Fe | von Wolff, Niklas | Gaussian; 16; AM64L-G16RevC.01 | Geometry optimization Minimum | RB97D | DEF2TZVP DEF2TZVP/W06 | -13475.8442226; Eh | ||||
21-Apr-2024 | 1triplet | von Wolff, Niklas | Gaussian; 16; AM64L-G16RevC.01 | Geometry optimization Minimum | UM06L | DEF2SVP DEF2SVP/W06 | -1862.13349718; Eh | ||||
21-Apr-2024 | 1triplet_SP | von Wolff, Niklas | Orca; 4.2.1; RELEASE | Single point | RKS | def2-TZVPP; def2-tzvpp/c | -1863.00224420; Eh | ||||
26-Mar-2024 | 2 | von Wolff, Niklas | Gaussian; 16; AM64L-G16RevC.01 | Geometry optimization Minimum | RB97D | DEF2TZVP DEF2TZVP/W06 | -12609.4621786; Eh | ||||
21-Apr-2024 | 2 | von Wolff, Niklas | Gaussian; 16; AM64L-G16RevC.01 | Geometry optimization Minimum | RM06L | DEF2SVP DEF2SVP/W06 | -1980.98900423; Eh | ||||
21-Apr-2024 | 2-CO_SP | von Wolff, Niklas | Orca; 4.2.1; RELEASE | Single point | RKS | def2-TZVPP; def2-tzvpp/c | -2095.28172928; Eh | ||||
21-Apr-2024 | 2_SP | von Wolff, Niklas | Orca; 4.2.1; RELEASE | Single point | RKS | def2-TZVPP; def2-tzvpp/c | -1981.93264814; Eh | ||||
21-Apr-2024 | 2CO | von Wolff, Niklas | Gaussian; 16; AM64L-G16RevC.01 | Geometry optimization Minimum | RM06L | DEF2SVP DEF2SVP/W06 | -2094.22550385; Eh | ||||
26-Mar-2024 | 2Fe | von Wolff, Niklas | Gaussian; 16; AM64L-G16RevC.01 | Geometry optimization Minimum | RB97D | DEF2TZVP DEF2TZVP/W06 | -13872.7787401; Eh | ||||
21-Apr-2024 | 3 | von Wolff, Niklas | Gaussian; 16; AM64L-G16RevC.01 | Geometry optimization Minimum | RM06L | DEF2SVP DEF2SVP/W06 | -2094.24557012; Eh | ||||
21-Apr-2024 | 3-CO | von Wolff, Niklas | Gaussian; 16; AM64L-G16RevC.01 | Geometry optimization Minimum | RM06L | DEF2SVP DEF2SVP/W06 | -2207.47683822; Eh |