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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_M06L_GD3_CHCl3 M53 | Occhipinti, Giovanni; Foscato, Marco; Jensen, Vidar R. | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RM06L | GEN | -2082.06766119; Eh | ||||
15-Oct-2021 | /SP_M06L_GD3_CHCl3 M24 | Occhipinti, Giovanni; Foscato, Marco; Jensen, Vidar R. | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RM06L | GEN | -2082.05512933; Eh | ||||
15-Oct-2021 | /SP_PBEPBE_GD3MBJ_CHCl3 M27 | Occhipinti, Giovanni; Foscato, Marco; Jensen, Vidar R. | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | RPBEPBE | GENECP | -2080.50224363; Eh | ||||
15-Oct-2021 | /SP_PBEPBE_GD3MBJ_CHCl3 M35 | Occhipinti, Giovanni; Foscato, Marco; Jensen, Vidar R. | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | RPBEPBE | GENECP | -2080.47794232; Eh | ||||
15-Oct-2021 | /SP_PBEPBE_GD3MBJ_CHCl3 M34 | Occhipinti, Giovanni; Foscato, Marco; Jensen, Vidar R. | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | RPBEPBE | GENECP | -2080.47597388; Eh | ||||
6-Oct-2023 | /SP_PBEPBE_GD3MBJ_C6H6 Ru12_9 | Foscato, Marco; Giovanni, Occhipinti; Sondre H., Hopen Eliasson; Vidar R., Jensen | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RPBEPBE | GENECP | -2771.96860569; Eh | ||||
6-Oct-2023 | /SP_PBEPBE_GD3MBJ_C6H6 ethylene | Foscato, Marco; Giovanni, Occhipinti; Sondre H., Hopen Eliasson; Vidar R., Jensen | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RPBEPBE | GEN | -78.5070800333; Eh | ||||
6-Oct-2023 | /SP_PBEPBE_GD3MBJ_C6H6 propene | Foscato, Marco; Giovanni, Occhipinti; Sondre H., Hopen Eliasson; Vidar R., Jensen | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RPBEPBE | GEN | -117.790504556; Eh | ||||
6-Oct-2023 | /SP_PBEPBE_GD3MBJ_C6H6 Ru20_11 | Foscato, Marco; Giovanni, Occhipinti; Sondre H., Hopen Eliasson; Vidar R., Jensen | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RPBEPBE | GENECP | -2135.87050352; Eh | ||||
6-Oct-2023 | /SP_PBEPBE_GD3MBJ_C6H6 Ru21_9 | Foscato, Marco; Giovanni, Occhipinti; Sondre H., Hopen Eliasson; Vidar R., Jensen | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RPBEPBE | GENECP | -2450.05075419; 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