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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 M52 | Occhipinti, Giovanni; Foscato, Marco; Jensen, Vidar R. | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RPBEPBE | GENECP | -2080.51896652; Eh | |||
![]() | 15-Oct-2021 | /SP_PBEPBE_GD3MBJ_CHCl3 M71 | Occhipinti, Giovanni; Foscato, Marco; Jensen, Vidar R. | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RPBEPBE | GENECP | -2542.25794131; Eh | |||
![]() | 15-Oct-2021 | /SP_PBEPBE_GD3MBJ_CHCl3 M69 | Occhipinti, Giovanni; Foscato, Marco; Jensen, Vidar R. | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RPBEPBE | GENECP | -2542.25648908; Eh | |||
![]() | 15-Oct-2021 | /SP_PBEPBE_GD3MBJ_CHCl3 M31 | Occhipinti, Giovanni; Foscato, Marco; Jensen, Vidar R. | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | RPBEPBE | GENECP | -2057.28185315; Eh | |||
![]() | 15-Oct-2021 | /SP_PBEPBE_GD3MBJ_CHCl3 M25 | Occhipinti, Giovanni; Foscato, Marco; Jensen, Vidar R. | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | RPBEPBE | GENECP | -1888.91898058; Eh | |||
![]() | 15-Oct-2021 | /SP_M06L_GD3_CHCl3 M9 | Occhipinti, Giovanni; Foscato, Marco; Jensen, Vidar R. | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RM06L | GEN | -1980.18520976; Eh | |||
![]() | 15-Oct-2021 | /SP_M06L_GD3_CHCl3 M3 | Occhipinti, Giovanni; Foscato, Marco; Jensen, Vidar R. | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RM06L | GEN | -757.097999822; Eh | |||
![]() | 15-Oct-2021 | /SP_M06L_GD3_CHCl3 M20 | Occhipinti, Giovanni; Foscato, Marco; Jensen, Vidar R. | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RM06L | GEN | -2058.83446596; Eh | |||
![]() | 15-Oct-2021 | /SP_M06L_GD3_CHCl3 M18 | Occhipinti, Giovanni; Foscato, Marco; Jensen, Vidar R. | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RM06L | GEN | -1890.27548684; Eh | |||
![]() | 15-Oct-2021 | /SP_M06L_GD3_CHCl3 M19 | Occhipinti, Giovanni; Foscato, Marco; Jensen, Vidar R. | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RM06L | GEN | -1890.27653786; Eh |
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- 189 Metathesis
- 189 Olefin metathesis
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- 189 Gaussian