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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 M11 | Occhipinti, Giovanni; Foscato, Marco; Jensen, Vidar R. | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | RPBEPBE | GENECP | -1810.39762549; Eh | |||
![]() | 15-Oct-2021 | /SP_PBEPBE_GD3MBJ_CHCl3 M43 | Occhipinti, Giovanni; Foscato, Marco; Jensen, Vidar R. | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | RPBEPBE | GENECP | -2080.52538161; Eh | |||
![]() | 15-Oct-2021 | /SP_PBEPBE_GD3MBJ_CHCl3 M18 | Occhipinti, Giovanni; Foscato, Marco; Jensen, Vidar R. | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | RPBEPBE | GENECP | -1888.91693053; Eh | |||
![]() | 15-Oct-2021 | /SP_PBEPBE_GD3MBJ_CHCl3 M39 | Occhipinti, Giovanni; Foscato, Marco; Jensen, Vidar R. | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | RPBEPBE | GENECP | -1888.89351717; Eh | |||
![]() | 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 M38 | Occhipinti, Giovanni; Foscato, Marco; Jensen, Vidar R. | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | RPBEPBE | GENECP | -1888.89611948; Eh | |||
![]() | 15-Oct-2021 | /SP_PBEPBE_GD3MBJ_CHCl3 M58 | Occhipinti, Giovanni; Foscato, Marco; Jensen, Vidar R. | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | RPBEPBE | GENECP | -2057.34054817; Eh | |||
![]() | 15-Oct-2021 | /SP_PBEPBE_GD3MBJ_CHCl3 M59 | Occhipinti, Giovanni; Foscato, Marco; Jensen, Vidar R. | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | RPBEPBE | GENECP | -2080.55342748; Eh | |||
![]() | 15-Oct-2021 | /SP_PBEPBE_GD3MBJ_CHCl3 M82 | Occhipinti, Giovanni; Foscato, Marco; Jensen, Vidar R. | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | RPBEPBE | GENECP | -2350.66821264; Eh | |||
![]() | 15-Oct-2021 | /SP_PBEPBE_GD3MBJ_CHCl3 M83 | Occhipinti, Giovanni; Foscato, Marco; Jensen, Vidar R. | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | RPBEPBE | GENECP | -2350.67133258; Eh |
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