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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
11-Sep-2020 | /Orca TS1B | von Wolff, Niklas | Orca; 4.2.1; RELEASE | Single point | RKS | def2-TZVPP; def2-tzvpp/c | -1405.31719006; Eh | ||||
11-Sep-2020 | /Orca TS2E | von Wolff, Niklas | Orca; 4.2.1; RELEASE | Single point | RKS | def2-TZVPP; def2-tzvpp/c | -1634.43859317; Eh | ||||
11-Sep-2020 | /Orca TS5Abpy | von Wolff, Niklas | Orca; 4.2.1; RELEASE | Single point | RKS | def2-TZVPP; def2-tzvpp/c | -1630.81783130; Eh | ||||
22-Aug-2022 | /Gaussian 11 | von Wolff, Niklas | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | RM06L | DEF2SVP DEF2SVP/W06 | -1847.13143685; Eh | ||||
22-Aug-2022 | /Gaussian 10 | von Wolff, Niklas | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | RM06L | DEF2SVP DEF2SVP/W06 | -1847.62695151; Eh | ||||
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 EtOH | von Wolff, Niklas | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | RM06L | DEF2SVP DEF2SVP/W06 | -154.903570378; Eh | ||||
22-Aug-2022 | /Gaussian Ethanal | von Wolff, Niklas | Gaussian; 16; AM64L-G16RevC.01 | Geometry optimization Minimum | RM06L | DEF2SVP DEF2SVP/W06 | -153.701338874; Eh | ||||
22-Aug-2022 | /Gaussian H2 | von Wolff, Niklas | Gaussian; 16; AM64L-G16RevC.01 | Geometry optimization Minimum | RM06L | DEF2SVP DEF2SVP/W06 | -1.16681514887; Eh |
Results 141-150 of 602 (Search time: 0.001 seconds).