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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
15-Oct-2021 | /GeomOpt_PBEPBE ethylene | Occhipinti, Giovanni; Foscato, Marco; Jensen, Vidar R. | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | RHF; RPBEPBE | GEN | -78.4683525; Eh | ||||
15-Oct-2021 | /SP_PBEPBE_GD3MBJ_CHCl3 M26 | Occhipinti, Giovanni; Foscato, Marco; Jensen, Vidar R. | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | RPBEPBE | GENECP | -1888.91896812; Eh | ||||
15-Oct-2021 | /SP_PBEPBE_GD3MBJ_CHCl3 M24 | Occhipinti, Giovanni; Foscato, Marco; Jensen, Vidar R. | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | RPBEPBE | GENECP | -2080.49903346; Eh | ||||
6-Oct-2023 | /GeomOpt_PBEPBE_GD3MBJ Ru13_9 | Foscato, Marco; Giovanni, Occhipinti; Sondre H., Hopen Eliasson; Vidar R., Jensen | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RHF; RPBEPBE | GENECP GEN | -2523.0829249; 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 Ru12_9 | Foscato, Marco; Giovanni, Occhipinti; Sondre H., Hopen Eliasson; Vidar R., Jensen | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | GEN | -2771.33422331; Eh | ||||
6-Oct-2023 | /GeomOpt_PBEPBE_GD3MBJ Ru9_11 | Foscato, Marco; Giovanni, Occhipinti; Sondre H., Hopen Eliasson; Vidar R., Jensen | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RHF; RPBEPBE | GENECP GEN | -2056.9002513; Eh | ||||
6-Oct-2023 | /GeomOpt_PBEPBE_GD3MBJ Ru9_9 | Foscato, Marco; Giovanni, Occhipinti; Sondre H., Hopen Eliasson; Vidar R., Jensen | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RHF; RPBEPBE | GENECP GEN | -2370.9975069; Eh | ||||
6-Oct-2023 | /GeomOpt_PBEPBE_GD3MBJ Ru10_9B | Foscato, Marco; Giovanni, Occhipinti; Sondre H., Hopen Eliasson; Vidar R., Jensen | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RPBEPBE | GEN | -2370.96955622; Eh | ||||
6-Oct-2023 | /GeomOpt_PBEPBE_GD3MBJ 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 |
Results 181-190 of 226 (Search time: 0.001 seconds).
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Subject
- 226 Metathesis
- 44 Carbene ligands
- 44 Ligand design
- 44 Ruthenium
Method
- 101 RHF