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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 M51 | Foscato, Marco | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RPBEPBE | GENECP | -3925.48129099; Eh | ||||
28-Feb-2021 | /SP_PBEPBE_GD3MBJ_CHCl3 M43 | Foscato, Marco | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RPBEPBE | GENECP | -3925.46922240; Eh | ||||
28-Feb-2021 | /SP_PBEPBE_GD3MBJ_CHCl3 M39 | Foscato, Marco | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RPBEPBE | GENECP | -1962.71472031; Eh | ||||
28-Feb-2021 | /SP_PBEPBE_GD3MBJ_CHCl3 M48 | Foscato, Marco | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RPBEPBE | GENECP | -3925.47141253; Eh | ||||
28-Feb-2021 | /SP_PBEPBE_GD3MBJ_CHCl3 M38 | Foscato, Marco | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RPBEPBE | GENECP | -1962.71750809; Eh | ||||
28-Feb-2021 | /SP_PBEPBE_GD3MBJ_CHCl3 M50 | Foscato, Marco | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RPBEPBE | GENECP | -3925.47998315; Eh | ||||
28-Feb-2021 | /SP_PBEPBE_GD3MBJ_CHCl3 M45 | Foscato, Marco | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RPBEPBE | GENECP | -3925.47677793; Eh | ||||
15-Oct-2021 | /SP_M06L_GD3_CHCl3 M23 | Occhipinti, Giovanni; Foscato, Marco; Jensen, Vidar R. | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RM06L | GEN | -2082.05413078; Eh | ||||
15-Oct-2021 | /SP_M06L_GD3_CHCl3 M54 | Occhipinti, Giovanni; Foscato, Marco; Jensen, Vidar R. | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RM06L | GEN | -1890.28862101; Eh | ||||
15-Oct-2021 | /SP_M06L_GD3_CHCl3 M37 | Occhipinti, Giovanni; Foscato, Marco; Jensen, Vidar R. | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RM06L | GEN | -1890.25836420; Eh |
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- 396 Metathesis
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- 120 Ruthenium
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