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 11 | Foscato, Marco; Giovanni, Occhipinti; Sondre H., Hopen Eliasson; Vidar R., Jensen | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RHF; RPBEPBE | GEN | -923.9324822; Eh | ||||
11-Dec-2023 | /GeomOpt_OLYP_def2TZVPP A15 | Foscato, Marco | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RHF; ROLYP | DEF2SVPP DEF2TZVPP | -2216.0119632; Eh | ||||
11-Dec-2023 | /GeomOpt_OLYP_def2TZVPP A12 | Foscato, Marco | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RHF; ROLYP | DEF2SVPP DEF2TZVPP | -1980.2123829; Eh | ||||
11-Dec-2023 | /GeomOpt_OLYP_def2TZVPP CO | Foscato, Marco | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RHF; ROLYP | DEF2SVPP DEF2TZVPP | -1168.2489202; Eh | ||||
6-Oct-2023 | /GeomOpt_OLYP_SP_B3LYP Ru8_8_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 | -2193.5548684; Eh | ||||
6-Oct-2023 | /GeomOpt_OLYP_SP_B3LYP Ru9_21_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 | -1780.5132781; Eh | ||||
6-Oct-2023 | /GeomOpt_OLYP_SP_B3LYP Ru9_22_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 | -1717.830246; Eh | ||||
6-Oct-2023 | /GeomOpt_OLYP_SP_B3LYP ethylene_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 | -78.6062639; Eh | ||||
6-Oct-2023 | /GeomOpt_PBEPBE_GD3MBJ ethylene | Foscato, Marco; Giovanni, Occhipinti; Sondre H., Hopen Eliasson; Vidar R., Jensen | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RHF; RPBEPBE | GEN | -78.4719462; Eh | ||||
11-Dec-2023 | /GeomOpt_OLYP_SMDbenzene_def2TZVPP H3 | Foscato, Marco | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RHF; ROLYP | DEF2SVPP DEF2TZVPP | -1281.1339222; Eh |
Results 211-220 of 238 (Search time: 0.001 seconds).
Discover
Subject
- 174 Metathesis
- 174 Olefin metathesis
- 89 Ruthenium
- 55 Carbene ligands
- 55 Ligand design
- 17 Chelates
- 17 Hafnium
- 17 Radiochemistry
- 17 Radiopharmaceuticals
- 17 Titanium
- next >