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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 M40 | Occhipinti, Giovanni; Foscato, Marco; Jensen, Vidar R. | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | RPBEPBE | GENECP | -2057.32656237; Eh | |||
![]() | 15-Oct-2021 | /SP_PBEPBE_GD3MBJ_CHCl3 M41 | Occhipinti, Giovanni; Foscato, Marco; Jensen, Vidar R. | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | RPBEPBE | GENECP | -2080.52505623; Eh | |||
![]() | 15-Oct-2021 | /SP_PBEPBE_GD3MBJ_CHCl3 M42 | Occhipinti, Giovanni; Foscato, Marco; Jensen, Vidar R. | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | RPBEPBE | GENECP | -2080.52287215; Eh | |||
![]() | 15-Oct-2021 | /SP_PBEPBE_GD3MBJ_CHCl3 M45 | Occhipinti, Giovanni; Foscato, Marco; Jensen, Vidar R. | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | RPBEPBE | GENECP | -1888.94851370; Eh | |||
![]() | 15-Oct-2021 | /SP_PBEPBE_GD3MBJ_CHCl3 M48 | Occhipinti, Giovanni; Foscato, Marco; Jensen, Vidar R. | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | RPBEPBE | GENECP | -1888.94145086; Eh | |||
![]() | 15-Oct-2021 | /SP_PBEPBE_GD3MBJ_CHCl3 M46 | Occhipinti, Giovanni; Foscato, Marco; Jensen, Vidar R. | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | RPBEPBE | GENECP | -1888.94715231; Eh | |||
![]() | 15-Oct-2021 | /SP_PBEPBE_GD3MBJ_CHCl3 M49 | Occhipinti, Giovanni; Foscato, Marco; Jensen, Vidar R. | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | RPBEPBE | GENECP | -2057.31516667; Eh | |||
![]() | 15-Oct-2021 | /SP_PBEPBE_GD3MBJ_CHCl3 M50 | Occhipinti, Giovanni; Foscato, Marco; Jensen, Vidar R. | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | RPBEPBE | GENECP | -2080.51370089; Eh | |||
![]() | 15-Oct-2021 | /SP_PBEPBE_GD3MBJ_CHCl3 M51 | Occhipinti, Giovanni; Foscato, Marco; Jensen, Vidar R. | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | RPBEPBE | GENECP | -2080.51577001; Eh | |||
![]() | 15-Oct-2021 | /SP_PBEPBE_GD3MBJ_CHCl3 M54 | Occhipinti, Giovanni; Foscato, Marco; Jensen, Vidar R. | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | RPBEPBE | GENECP | -1888.93277957; Eh |
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- 208 Metathesis
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- 25 Chelates
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- 25 Radiopharmaceuticals
- 25 Titanium
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- 19 Carbene ligands
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- 330 Gaussian