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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
11-Dec-2023 | /GeomOpt_OLYP_SMDbenzene A13 | Foscato, Marco | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RHF; ROLYP | LANL2MB LANL2DZ | -1086.9748163; Eh | ||||
11-Dec-2023 | /GeomOpt_OLYP_SMDbenzene P16 | Foscato, Marco | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RHF; ROLYP | LANL2MB LANL2DZ | -469.2266167; Eh | ||||
6-Oct-2023 | /GeomOpt_OLYP_SP_B3LYP Ru8_22_PMe3_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 | -1765.5128807; Eh | ||||
6-Oct-2023 | /GeomOpt_OLYP_SP_B3LYP Ru9_10_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 | -1749.8867332; Eh | ||||
6-Oct-2023 | /GeomOpt_PBEPBE_GD3MBJ Ru26 | Foscato, Marco; Giovanni, Occhipinti; Sondre H., Hopen Eliasson; Vidar R., Jensen | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RHF; RPBEPBE | GENECP GEN | -1532.6854014; Eh | ||||
6-Oct-2023 | /GeomOpt_PBEPBE_GD3MBJ Ru10_9A | Foscato, Marco; Giovanni, Occhipinti; Sondre H., Hopen Eliasson; Vidar R., Jensen | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | GEN | -2370.97017649; Eh | ||||
6-Oct-2023 | /GeomOpt_PBEPBE_GD3MBJ propene | Foscato, Marco; Giovanni, Occhipinti; Sondre H., Hopen Eliasson; Vidar R., Jensen | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RHF; RPBEPBE | GEN | -117.7389006; Eh | ||||
11-Dec-2023 | /GeomOpt_OLYP_SMDbenzene_def2TZVPP A13 | Foscato, Marco | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RHF; ROLYP | DEF2SVPP DEF2TZVPP | -1979.0522636; Eh | ||||
11-Dec-2023 | /GeomOpt_OLYP_SMDbenzene_def2TZVPP NC1 | Foscato, Marco | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RHF; ROLYP | DEF2SVPP DEF2TZVPP | -1418.7144365; Eh | ||||
11-Dec-2023 | /GeomOpt_OLYP_def2TZVPP As2 | Foscato, Marco | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RHF; ROLYP | DEF2SVPP DEF2TZVPP | -3411.1285292; Eh |
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- 120 Metathesis
- 84 Carbene ligands
- 84 Ligand design