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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
19-Nov-2020 | TS4BEt2 | von Wolff, Niklas | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization TS | RM06L | DEF2TZVP DEF2TZVP/W06 | -1710.19882199; Eh | ||||
19-Nov-2020 | TS4BBn | von Wolff, Niklas | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization TS | RM06L | DEF2TZVP DEF2TZVP/W06 | -1823.35744249; Eh | ||||
22-Mar-2020 | /M06L_BS1_optimized_structures m06l_pha_ts1a | G. Algarra, Andrés | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization TS | RM06L | 6-31G(D,P) SDDALL GEN | -2742.27443030; Eh | ||||
22-Mar-2020 | /M06L_BS1_optimized_structures ga_m06l_dmadtsarr | G. Algarra, Andrés | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization TS | RM06L | 6-31G(D,P) SDDALL GEN | -2966.95081031; Eh | ||||
22-Aug-2022 | /Gaussian TS2 | von Wolff, Niklas | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization TS | RM06L | DEF2SVP DEF2SVP/W06 | -1558.33088118; Eh | ||||
22-Aug-2022 | /Gaussian TS0 | von Wolff, Niklas | Gaussian; 16; AM64L-G16RevC.01 | Geometry optimization TS | RM06L | DEF2SVP DEF2SVP/W06 | -1558.33568042; Eh | ||||
22-Aug-2022 | /Gaussian TS3A | von Wolff, Niklas | Gaussian; 16; AM64L-G16RevC.01 | Geometry optimization TS | RM06L | DEF2SVP DEF2SVP/W06 | -1559.51332558; Eh | ||||
22-Aug-2022 | /Gaussian TS3B | von Wolff, Niklas | Gaussian; 16; AM64L-G16RevC.01 | Geometry optimization TS | RM06L | DEF2SVP DEF2SVP/W06 | -1404.58422086; Eh | ||||
22-Aug-2022 | /Gaussian TS1 | von Wolff, Niklas | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization TS | RM06L | DEF2SVP DEF2SVP/W06 | -1558.33475226; Eh | ||||
28-Feb-2024 | TS3 | Alves, Erick | Gaussian; 16; EM64L-G16RevC.01 | Geometry optimization TS | RM06L | DEF2SVP | -1200.39889345; Eh |
Results 1-10 of 51 (Search time: 0.0 seconds).