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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
15-Oct-2021 | /SP_PBEPBE_GD3MBJ_CHCl3 M44 | Occhipinti, Giovanni; Foscato, Marco; Jensen, Vidar R. | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | RPBEPBE | GENECP | -2080.52343619; Eh | ||||
15-Oct-2021 | /SP_M06L_GD3_CHCl3 M9 | Occhipinti, Giovanni; Foscato, Marco; Jensen, Vidar R. | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RM06L | GEN | -1980.18520976; Eh | ||||
15-Oct-2021 | /SP_M06L_GD3_CHCl3 M4 | Occhipinti, Giovanni; Foscato, Marco; Jensen, Vidar R. | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RM06L | GENECP | -2609.13692879; Eh | ||||
15-Oct-2021 | /SP_M06L_GD3_CHCl3 M5 | Occhipinti, Giovanni; Foscato, Marco; Jensen, Vidar R. | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RM06L | GENECP | -2632.39259807; Eh | ||||
15-Oct-2021 | /SP_M06L_GD3_CHCl3 M10 | Occhipinti, Giovanni; Foscato, Marco; Jensen, Vidar R. | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RM06L | GEN | -2003.43917168; Eh | ||||
15-Oct-2021 | /SP_M06L_GD3_CHCl3 M16 | Occhipinti, Giovanni; Foscato, Marco; Jensen, Vidar R. | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RM06L | GEN | -2082.05959524; Eh | ||||
15-Oct-2021 | /SP_M06L_GD3_CHCl3 M17 | Occhipinti, Giovanni; Foscato, Marco; Jensen, Vidar R. | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RM06L | GEN | -2082.05981015; Eh | ||||
15-Oct-2021 | /SP_M06L_GD3_CHCl3 M31 | Occhipinti, Giovanni; Foscato, Marco; Jensen, Vidar R. | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RM06L | GEN | -2058.79545423; Eh | ||||
15-Oct-2021 | /SP_M06L_GD3_CHCl3 M22 | Occhipinti, Giovanni; Foscato, Marco; Jensen, Vidar R. | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RM06L | GEN | -1890.30790330; Eh | ||||
15-Oct-2021 | /SP_M06L_GD3_CHCl3 M21 | Occhipinti, Giovanni; Foscato, Marco; Jensen, Vidar R. | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RM06L | GEN | -2082.09000081; Eh |
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- 396 Metathesis
- 120 Ruthenium
- 84 Carbene ligands
- 84 Ligand design
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- 396 Gaussian
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