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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
28-Feb-2021 | /SP_PBEPBE_GD3MBJ_CHCl3 M32 | Foscato, Marco | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UPBEPBE | GENECP | -3957.60846362; Eh | ||||
28-Feb-2021 | /SP_PBEPBE_GD3MBJ_CHCl3 M37 | Foscato, Marco | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RPBEPBE | GENECP | -2210.84445189; Eh | ||||
28-Feb-2021 | /SP_PBEPBE_GD3MBJ_CHCl3 M13 | Foscato, Marco | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RPBEPBE | GENECP | -3957.60061927; Eh | ||||
28-Feb-2021 | /SP_PBEPBE_GD3MBJ_CHCl3 M18 | Foscato, Marco | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RPBEPBE | GENECP | -3957.61246095; Eh | ||||
28-Feb-2021 | /SP_PBEPBE_GD3MBJ_CHCl3 M33 | Foscato, Marco | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UPBEPBE | GENECP | -3957.61080677; Eh | ||||
28-Feb-2021 | /SP_PBEPBE_GD3MBJ_CHCl3 M41 | Foscato, Marco | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RPBEPBE | GENECP | -3925.46012060; Eh | ||||
28-Feb-2021 | /SP_PBEPBE_GD3MBJ_CHCl3 M42 | Foscato, Marco | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RPBEPBE | GENECP | -3925.46486594; Eh | ||||
28-Feb-2021 | /SP_PBEPBE_GD3MBJ_CHCl3 M14 | Foscato, Marco | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RPBEPBE | GENECP | -3957.61088103; Eh | ||||
28-Feb-2021 | /SP_PBEPBE_GD3MBJ_CHCl3 M19 | Foscato, Marco | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RPBEPBE | GENECP | -3957.60904296; Eh | ||||
28-Feb-2021 | /SP_PBEPBE_GD3MBJ_CHCl3 M24 | Foscato, Marco | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UPBEPBE | GENECP | -3957.52639378; Eh |
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- 396 Metathesis
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- 120 Ruthenium
- 84 Carbene ligands
- 84 Ligand design
- 48 Chelates
- 48 Hafnium
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- 630 Gaussian
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