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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 M28 | Occhipinti, Giovanni; Foscato, Marco; Jensen, Vidar R. | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | RPBEPBE | GENECP | -1888.92259680; Eh | ||||
6-Oct-2023 | /SP_PBEPBE_GD3MBJ_C6H6 Ru21_11 | Foscato, Marco; Giovanni, Occhipinti; Sondre H., Hopen Eliasson; Vidar R., Jensen | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RPBEPBE | GENECP | -2135.85152335; Eh | ||||
6-Oct-2023 | /SP_PBEPBE_GD3MBJ_C6H6 Ru26 | Foscato, Marco; Giovanni, Occhipinti; Sondre H., Hopen Eliasson; Vidar R., Jensen | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RPBEPBE | GENECP | -1533.06810242; Eh | ||||
15-Oct-2021 | /SP_M06L_GD3_CHCl3 M7 | Occhipinti, Giovanni; Foscato, Marco; Jensen, Vidar R. | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RM06L | GENECP | -2632.39194122; Eh | ||||
15-Oct-2021 | /SP_M06L_GD3_CHCl3 ethylene | Occhipinti, Giovanni; Foscato, Marco; Jensen, Vidar R. | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RM06L | GEN | -78.6072974971; Eh | ||||
15-Oct-2021 | /SP_M06L_GD3_CHCl3 M30 | Occhipinti, Giovanni; Foscato, Marco; Jensen, Vidar R. | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RM06L | GEN | -1811.66162941; Eh | ||||
15-Oct-2021 | /SP_M06L_GD3_CHCl3 M29 | Occhipinti, Giovanni; Foscato, Marco; Jensen, Vidar R. | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RM06L | GEN | -2003.44025979; 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 | /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 |
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- 208 Metathesis
- 208 Olefin metathesis
- 25 Chelates
- 25 Hafnium
- 25 Radiochemistry
- 25 Radiopharmaceuticals
- 25 Titanium
- 25 Zirconium
- 19 Carbene ligands
- 19 Ligand design
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- 330 Gaussian