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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_OLYP_SP_B3LYP Ru8_9_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 | -1517.822554; Eh | ||||
6-Oct-2023 | /GeomOpt_OLYP_SP_B3LYP Ru9_8_PR2 | Foscato, Marco; Giovanni, Occhipinti; Sondre H., Hopen Eliasson; Vidar R., Jensen | Gaussian; 03; EM64L-G03RevE.01 | Geometry optimization Minimum | RHF; ROLYP; RB3LYP | LANL2MB LANL2DZ LANL2DZ/AUTO GENECP | -2157.6640255; Eh | ||||
30-Jun-2022 | YbB6_RHF | Petersen, Thorben | Orca; 5.0.3; RELEASE | Single point | RHF | CC-PVQZ | -153.56587464; Eh | ||||
30-Jun-2022 | CaB6_RHF | Petersen, Thorben | Orca; 5.0.3; RELEASE | Single point | RHF | CC-PVQZ | -152.50242481; Eh | ||||
6-Oct-2023 | /GeomOpt_OLYP_SP_B3LYP Ru8_9_H2O_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 | -1479.7510775; Eh | ||||
6-Oct-2023 | /GeomOpt_OLYP_SP_B3LYP Ru8_10_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 | -1747.7152631; 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 Ru8_10_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 | -1797.568956; Eh | ||||
6-Oct-2023 | /GeomOpt_OLYP_SP_B3LYP Ru9_9_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 | -1481.9188846; Eh | ||||
18-Feb-2023 | supporting_material | Khatun, Maya | Orca; 4.2.1; RELEASE | Geometry optimization | RHF; RI-SCS-MP2 | def2-TZVP; def2-TZVP/C | - |
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- 174 Metathesis
- 174 Olefin metathesis
- 89 Ruthenium
- 55 Carbene ligands
- 55 Ligand design
- 17 Chelates
- 17 Hafnium
- 17 Radiochemistry
- 17 Radiopharmaceuticals
- 17 Titanium
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