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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 TS1Cbpy | von Wolff, Niklas | Orca; 4.2.1; RELEASE | Single point | RKS | def2-TZVPP; def2-tzvpp/c | -1476.98952852; Eh | |||
 | 19-Nov-2020 | 18 | von Wolff, Niklas | Orca; 4.2.1; RELEASE | Single point | RKS | def2-TZVPP; def2-tzvpp/c | -1405.35304986; 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 6 | von Wolff, Niklas | Orca; 4.2.1; RELEASE | Single point | RKS | def2-TZVPP; def2-tzvpp/c | -1629.69351745; Eh | |||
 | 11-Sep-2020 | /Orca Gem-diol | von Wolff, Niklas | Orca; 4.2.1; RELEASE | Single point | RKS | def2-TZVPP; def2-tzvpp/c | -305.52269949; Eh | |||
 | 11-Sep-2020 | /Orca TS1DEXP | von Wolff, Niklas | Orca; 4.2.1; RELEASE | Single point | RKS | def2-TZVPP; def2-tzvpp/c | -2016.96560114; Eh | |||
 | 11-Sep-2020 | /Orca TS1D | von Wolff, Niklas | Orca; 4.2.1; RELEASE | Single point | RKS | def2-TZVPP; def2-tzvpp/c | -1481.76075062; Eh | |||
 | 11-Sep-2020 | /Orca TS3Bbpy | von Wolff, Niklas | Orca; 4.2.1; RELEASE | Single point | RKS | def2-TZVPP; def2-tzvpp/c | -1704.90678540; Eh | |||
 | 11-Sep-2020 | /Orca TS4B | von Wolff, Niklas | Orca; 4.2.1; RELEASE | Single point | RKS | def2-TZVPP; def2-tzvpp/c | -1709.71613013; Eh | |||
 | 11-Sep-2020 | /Orca TS5Bbpy | von Wolff, Niklas | Orca; 4.2.1; RELEASE | Single point | RKS | def2-TZVPP; def2-tzvpp/c | -1630.80836449; Eh |
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- 70 Orca
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- 70 Single point