Search
Add filters:
Use filters to refine the search results.
Item hits:
Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
6-Oct-2023 | /GeomOpt_PBEPBE_GD3MBJ Ru21_9 | Foscato, Marco; Giovanni, Occhipinti; Sondre H., Hopen Eliasson; Vidar R., Jensen | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | GEN | -2449.50206326; Eh | ||||
6-Oct-2023 | /GeomOpt_PBEPBE_GD3MBJ pyridine | Foscato, Marco; Giovanni, Occhipinti; Sondre H., Hopen Eliasson; Vidar R., Jensen | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RHF; RPBEPBE | GENECP GEN | -247.8995485; Eh | ||||
11-Dec-2023 | /GeomOpt_OLYP_SMDbenzene H3 | Foscato, Marco | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RHF; ROLYP | LANL2MB LANL2DZ | -389.365866; Eh | ||||
11-Dec-2023 | /GeomOpt_OLYP_SMDbenzene CO | Foscato, Marco | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RHF; ROLYP | LANL2MB LANL2DZ | -276.5292684; Eh | ||||
6-Oct-2023 | /GeomOpt_OLYP_SP_B3LYP Ru8_9_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 | -1529.602306; Eh | ||||
6-Oct-2023 | /GeomOpt_OLYP_SP_B3LYP Ru9_19_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 | -1560.5498009; Eh | ||||
6-Oct-2023 | /SP_PBEPBE_GD3MBJ_C6H6 Ru10_11 | Foscato, Marco; Giovanni, Occhipinti; Sondre H., Hopen Eliasson; Vidar R., Jensen | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RHF; RPBEPBE | GENECP GEN | -2056.8776536; Eh | ||||
6-Oct-2023 | /GeomOpt_PBEPBE_GD3MBJ Ru12_11 | Foscato, Marco; Giovanni, Occhipinti; Sondre H., Hopen Eliasson; Vidar R., Jensen | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | GEN | -2457.24585316; Eh | ||||
6-Oct-2023 | /GeomOpt_PBEPBE_GD3MBJ 9 | Foscato, Marco; Giovanni, Occhipinti; Sondre H., Hopen Eliasson; Vidar R., Jensen | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RHF; RPBEPBE | GEN | -1238.3599649; Eh | ||||
6-Oct-2023 | /SP_PBEPBE_GD3MBJ_C6H6 pyridine | Foscato, Marco; Giovanni, Occhipinti; Sondre H., Hopen Eliasson; Vidar R., Jensen | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RPBEPBE | GEN | -248.088944395; Eh |
Results 301-310 of 396 (Search time: 0.001 seconds).
Discover
Subject
- 396 Metathesis
- 120 Ruthenium
- 84 Carbene ligands
- 84 Ligand design