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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 14 | von Wolff, Niklas | Orca; 4.2.1; RELEASE | Single point | RKS | def2-TZVPP; def2-tzvpp/c | -1400.57125651; Eh | ||||
11-Sep-2020 | /Orca TS1AEXP | von Wolff, Niklas | Orca; 4.2.1; RELEASE | Single point | RKS | def2-TZVPP; def2-tzvpp/c | -2247.26255746; Eh | ||||
11-Sep-2020 | /Orca TS1CbpyEXP | von Wolff, Niklas | Orca; 4.2.1; RELEASE | Single point | RKS | def2-TZVPP; def2-tzvpp/c | -2012.18553934; Eh | ||||
11-Sep-2020 | /Orca TS2D | von Wolff, Niklas | Orca; 4.2.1; RELEASE | Single point | RKS | def2-TZVPP; def2-tzvpp/c | -1634.42634632; Eh | ||||
11-Sep-2020 | /Orca TS4CbpyEXP | von Wolff, Niklas | Orca; 4.2.1; RELEASE | Single point | RKS | def2-TZVPP; def2-tzvpp/c | -2240.09511850; Eh | ||||
11-Sep-2020 | /Orca TS4D | von Wolff, Niklas | Orca; 4.2.1; RELEASE | Single point | RKS | def2-TZVPP; def2-tzvpp/c | -1709.70208887; Eh | ||||
11-Sep-2020 | /Orca TS4A | von Wolff, Niklas | Orca; 4.2.1; RELEASE | Single point | RKS | def2-TZVPP; def2-tzvpp/c | -1709.71964246; Eh | ||||
11-Sep-2020 | /Orca 13EXP | von Wolff, Niklas | Orca; 4.2.1; RELEASE | Single point | RKS | def2-TZVPP; def2-tzvpp/c | -2246.11879486; 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 | ||||
11-Sep-2020 | /Orca Glycolaldehyde | von Wolff, Niklas | Orca; 4.2.1; RELEASE | Single point | RKS | def2-TZVPP; def2-tzvpp/c | -229.07255882; Eh |
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