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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 3c | von Wolff, Niklas | Orca; 4.2.1; RELEASE | Single point | RKS | def2-TZVPP; def2-tzvpp/c | -1404.16237059; Eh | ||||
11-Sep-2020 | /Orca 4EXP | von Wolff, Niklas | Orca; 4.2.1; RELEASE | Single point | RKS | def2-TZVPP; def2-tzvpp/c | -2017.00151662; Eh | ||||
11-Sep-2020 | /Orca 5 | von Wolff, Niklas | Orca; 4.2.1; RELEASE | Single point | RKS | def2-TZVPP; def2-tzvpp/c | -1399.39397762; Eh | ||||
11-Sep-2020 | /Orca 6 | von Wolff, Niklas | Orca; 4.2.1; RELEASE | Single point | RKS | def2-TZVPP; def2-tzvpp/c | -1629.69351745; Eh | ||||
11-Sep-2020 | /Orca 7 | von Wolff, Niklas | Orca; 4.2.1; RELEASE | Single point | RKS | def2-TZVPP; def2-tzvpp/c | -1703.80958505; Eh | ||||
11-Sep-2020 | /Orca 8 | von Wolff, Niklas | Orca; 4.2.1; RELEASE | Single point | RKS | def2-TZVPP; def2-tzvpp/c | -1480.64257886; Eh | ||||
11-Sep-2020 | /Orca 10 | von Wolff, Niklas | Orca; 4.2.1; RELEASE | Single point | RKS | def2-TZVPP; def2-tzvpp/c | -1708.59633789; Eh | ||||
11-Sep-2020 | /Orca 11 | von Wolff, Niklas | Orca; 4.2.1; RELEASE | Single point | RKS | def2-TZVPP; def2-tzvpp/c | -1400.59340942; Eh | ||||
11-Sep-2020 | /Orca 15EXP | von Wolff, Niklas | Orca; 4.2.1; RELEASE | Single point | RKS | def2-TZVPP; def2-tzvpp/c | -2011.05926437; Eh | ||||
11-Sep-2020 | /Orca 15 | von Wolff, Niklas | Orca; 4.2.1; RELEASE | Single point | RKS | def2-TZVPP; def2-tzvpp/c | -1475.85620033; Eh |
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- 70 Orca
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- 70 Single point