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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 TS5B | von Wolff, Niklas | Orca; 4.2.1; RELEASE | Single point | RKS | def2-TZVPP; def2-tzvpp/c | -1635.59207680; Eh | |||
 | 11-Sep-2020 | /Orca 11EXP | von Wolff, Niklas | Orca; 4.2.1; RELEASE | Single point | RKS | def2-TZVPP; def2-tzvpp/c | -2012.22675478; Eh | |||
 | 11-Sep-2020 | /Orca 12 | von Wolff, Niklas | Orca; 4.2.1; RELEASE | Single point | RKS | def2-TZVPP; def2-tzvpp/c | -1405.33516951; Eh | |||
 | 11-Sep-2020 | /Orca Ethylene_glycol | von Wolff, Niklas | Orca; 4.2.1; RELEASE | Single point | RKS | def2-TZVPP; def2-tzvpp/c | -230.26890631; Eh | |||
 | 11-Sep-2020 | /Orca TS1A | von Wolff, Niklas | Orca; 4.2.1; RELEASE | Single point | RKS | def2-TZVPP; def2-tzvpp/c | -1635.62050427; Eh | |||
 | 11-Sep-2020 | /Orca TS1AbpyEXP | von Wolff, Niklas | Orca; 4.2.1; RELEASE | Single point | RKS | def2-TZVPP; def2-tzvpp/c | -2012.18553934; Eh | |||
 | 11-Sep-2020 | /Orca TS1C | von Wolff, Niklas | Orca; 4.2.1; RELEASE | Single point | RKS | def2-TZVPP; def2-tzvpp/c | -1481.78499836; Eh | |||
 | 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 |
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- 70 Orca
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- 70 Single point