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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 M23 | Foscato, Marco | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UPBEPBE | GENECP | -3957.62506866; Eh | ||||
28-Feb-2021 | /SP_PBEPBE_GD3MBJ_CHCl3 M15 | Foscato, Marco | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RPBEPBE | GENECP | -3957.59618739; Eh | ||||
28-Feb-2021 | /SP_PBEPBE_GD3MBJ_CHCl3 M20 | Foscato, Marco | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RPBEPBE | GENECP | -3879.07232093; Eh | ||||
28-Feb-2021 | /SP_PBEPBE_GD3MBJ_CHCl3 M25 | Foscato, Marco | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UPBEPBE | GENECP | -3957.60432370; Eh | ||||
28-Feb-2021 | /SP_PBEPBE_GD3MBJ_CHCl3 M30 | Foscato, Marco | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UPBEPBE | GENECP | -3957.60687891; Eh | ||||
28-Feb-2021 | /SP_PBEPBE_GD3MBJ_CHCl3 M35 | Foscato, Marco | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UPBEPBE | GENECP | -3879.05241184; Eh | ||||
28-Feb-2021 | /SP_PBEPBE_GD3MBJ_CHCl3 M21 | Foscato, Marco | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RPBEPBE | GENECP | -3879.06283534; Eh | ||||
28-Feb-2021 | /SP_PBEPBE_GD3MBJ_CHCl3 M27 | Foscato, Marco | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UPBEPBE | GENECP | -3957.59935172; Eh | ||||
28-Feb-2021 | /SP_PBEPBE_GD3MBJ_CHCl3 M28 | Foscato, Marco | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UPBEPBE | GENECP | -3957.60965839; Eh | ||||
28-Feb-2021 | /SP_PBEPBE_GD3MBJ_CHCl3 M29 | Foscato, Marco | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UPBEPBE | GENECP | -3957.59889301; 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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