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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
6-Oct-2023 | /GeomOpt_PBEPBE_GD3MBJ Ru20_11 | Foscato, Marco; Giovanni, Occhipinti; Sondre H., Hopen Eliasson; Vidar R., Jensen | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RHF; RPBEPBE | GENECP GEN | -2135.4308435; Eh | ||||
6-Oct-2023 | /SP_PBEPBE_GD3MBJ_C6H6 Ru20_9 | Foscato, Marco; Giovanni, Occhipinti; Sondre H., Hopen Eliasson; Vidar R., Jensen | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RPBEPBE | GENECP | -2450.07431848; Eh | ||||
6-Oct-2023 | /SP_PBEPBE_GD3MBJ_C6H6 Ru13_9 | Foscato, Marco; Giovanni, Occhipinti; Sondre H., Hopen Eliasson; Vidar R., Jensen | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RPBEPBE | GENECP | -2523.83804010; Eh | ||||
6-Oct-2023 | /SP_PBEPBE_GD3MBJ_C6H6 Ru21_11 | Foscato, Marco; Giovanni, Occhipinti; Sondre H., Hopen Eliasson; Vidar R., Jensen | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RPBEPBE | GENECP | -2135.85152335; Eh | ||||
6-Oct-2023 | /SP_PBEPBE_GD3MBJ_C6H6 Ru9_9 | Foscato, Marco; Giovanni, Occhipinti; Sondre H., Hopen Eliasson; Vidar R., Jensen | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RPBEPBE | GENECP | -2371.51887841; Eh | ||||
6-Oct-2023 | /SP_PBEPBE_GD3MBJ_C6H6 11 | Foscato, Marco; Giovanni, Occhipinti; Sondre H., Hopen Eliasson; Vidar R., Jensen | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RPBEPBE | GEN | -924.612070000; Eh | ||||
6-Oct-2023 | /GeomOpt_OLYP_SP_B3LYP Ru8_7_CH2O_PR2 | Foscato, Marco; Giovanni, Occhipinti; Sondre H., Hopen Eliasson; Vidar R., Jensen | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RHF; ROLYP; RB3LYP | LANL2MB LANL2DZ LANL2DZ/AUTO GENECP | -1901.7861568; Eh | ||||
6-Oct-2023 | /GeomOpt_OLYP_SP_B3LYP Ru8_21_H2O_PR2 | Foscato, Marco; Giovanni, Occhipinti; Sondre H., Hopen Eliasson; Vidar R., Jensen | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RHF; ROLYP; RB3LYP | LANL2MB LANL2DZ LANL2DZ/AUTO GENECP | -1778.3456919; Eh | ||||
6-Oct-2023 | /GeomOpt_OLYP_SP_B3LYP Ru8_10_CH2O_PR2 | Foscato, Marco; Giovanni, Occhipinti; Sondre H., Hopen Eliasson; Vidar R., Jensen | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RHF; ROLYP; RB3LYP | LANL2MB LANL2DZ LANL2DZ/AUTO GENECP | -1785.7816118; Eh | ||||
6-Oct-2023 | /GeomOpt_OLYP_SP_B3LYP Ru8_19_H2O_PR2 | Foscato, Marco; Giovanni, Occhipinti; Sondre H., Hopen Eliasson; Vidar R., Jensen | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RHF; ROLYP; RB3LYP | LANL2MB LANL2DZ LANL2DZ/AUTO GENECP | -1558.3791267; Eh |
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- 84 Carbene ligands
- 84 Ligand design
- 84 Metathesis
- 84 Ruthenium