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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 8EXP | von Wolff, Niklas | Orca; 4.2.1; RELEASE | Single point | RKS | def2-TZVPP; def2-tzvpp/c | -2015.83861163; 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 H2O | von Wolff, Niklas | Orca; 4.2.1; RELEASE | Single point | RKS | def2-TZVPP; def2-tzvpp/c | -76.44014128; Eh | ||||
11-Sep-2020 | /Orca TS2F | von Wolff, Niklas | Orca; 4.2.1; RELEASE | Single point | RKS | def2-TZVPP; def2-tzvpp/c | -1634.43079177; Eh | ||||
11-Sep-2020 | /Orca TS5C | von Wolff, Niklas | Orca; 4.2.1; RELEASE | Single point | RKS | def2-TZVPP; def2-tzvpp/c | -1481.75956315; Eh | ||||
11-Sep-2020 | /Orca 6EXP | von Wolff, Niklas | Orca; 4.2.1; RELEASE | Single point | RKS | def2-TZVPP; def2-tzvpp/c | -2241.34824125; 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 15EXP | von Wolff, Niklas | Orca; 4.2.1; RELEASE | Single point | RKS | def2-TZVPP; def2-tzvpp/c | -2011.05926437; Eh | ||||
11-Sep-2020 | /Orca 16 | von Wolff, Niklas | Orca; 4.2.1; RELEASE | Single point | RKS | def2-TZVPP; def2-tzvpp/c | -1704.94454603; Eh | ||||
11-Sep-2020 | /Orca TS2Fbpy | von Wolff, Niklas | Orca; 4.2.1; RELEASE | Single point | RKS | def2-TZVPP; def2-tzvpp/c | -1629.64649967; Eh |
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