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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 8 | von Wolff, Niklas | Orca; 4.2.1; RELEASE | Single point | RKS | def2-TZVPP; def2-tzvpp/c | -1480.64257886; Eh | ||||
11-Sep-2020 | /Orca Glycolic_acid | von Wolff, Niklas | Orca; 4.2.1; RELEASE | Single point | RKS | def2-TZVPP; def2-tzvpp/c | -304.35113715; Eh | ||||
11-Sep-2020 | /Orca H2 | von Wolff, Niklas | Orca; 4.2.1; RELEASE | Single point | RKS | def2-TZVPP; def2-tzvpp/c | -1.16103983; Eh | ||||
11-Sep-2020 | /Orca TS1CEXP | von Wolff, Niklas | Orca; 4.2.1; RELEASE | Single point | RKS | def2-TZVPP; def2-tzvpp/c | -2016.97741780; Eh | ||||
11-Sep-2020 | /Orca TS3Abpy | von Wolff, Niklas | Orca; 4.2.1; RELEASE | Single point | RKS | def2-TZVPP; def2-tzvpp/c | -1704.93908991; Eh | ||||
11-Sep-2020 | /Orca TS3B | von Wolff, Niklas | Orca; 4.2.1; RELEASE | Single point | RKS | def2-TZVPP; def2-tzvpp/c | -1709.71517282; Eh | ||||
11-Sep-2020 | /Orca TS3C | von Wolff, Niklas | Orca; 4.2.1; RELEASE | Single point | RKS | def2-TZVPP; def2-tzvpp/c | -1709.71959636; Eh | ||||
11-Sep-2020 | /Orca TS5A | von Wolff, Niklas | Orca; 4.2.1; RELEASE | Single point | RKS | def2-TZVPP; def2-tzvpp/c | -1635.59532909; Eh | ||||
11-Sep-2020 | /Orca TS2A | von Wolff, Niklas | Orca; 4.2.1; RELEASE | Single point | RKS | def2-TZVPP; def2-tzvpp/c | -1634.45824930; Eh | ||||
11-Sep-2020 | /Orca 3b | von Wolff, Niklas | Orca; 4.2.1; RELEASE | Single point | RKS | def2-TZVPP; def2-tzvpp/c | -1404.17201880; Eh |
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