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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
11-Sep-2020 | /Gaussian 3a | von Wolff, Niklas | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RM06L | DEF2TZVP/W06 | - | ||||
19-Nov-2020 | TS4BBn | von Wolff, Niklas | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization TS | RM06L | DEF2TZVP DEF2TZVP/W06 | -1823.35744249; Eh | ||||
19-Nov-2020 | 17 | von Wolff, Niklas | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | RM06L | DEF2TZVP DEF2TZVP/W06 | -1518.97020041; Eh | ||||
11-Sep-2020 | /Gaussian TS4CbpyEXP | von Wolff, Niklas | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | RM06L | DEF2TZVP/W06 | - | ||||
11-Sep-2020 | /Gaussian TS4BEXP | von Wolff, Niklas | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | RM06L | DEF2TZVP/W06 | - | ||||
11-Sep-2020 | /Gaussian TS4Bbpy | von Wolff, Niklas | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RM06L | DEF2TZVP/W06 | - | ||||
11-Sep-2020 | /Gaussian TS4B | von Wolff, Niklas | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | RM06L | DEF2TZVP/W06 | - | ||||
11-Sep-2020 | /Gaussian TS3Abpy | von Wolff, Niklas | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | RM06L | DEF2TZVP/W06 | - | ||||
11-Sep-2020 | /Gaussian TS1D | von Wolff, Niklas | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RM06L | DEF2TZVP/W06 | - | ||||
11-Sep-2020 | /Gaussian TS1B | von Wolff, Niklas | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RM06L | DEF2TZVP/W06 | - |
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