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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 M24 | Foscato, Marco | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UPBEPBE | GENECP | -3957.52639378; Eh | ||||
28-Feb-2021 | /SP_PBEPBE_GD3MBJ_CHCl3 M34 | Foscato, Marco | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UPBEPBE | GENECP | -3879.05052058; Eh | ||||
15-Oct-2021 | /SP_PBEPBE_GD3MBJ_CHCl3 M88 | Occhipinti, Giovanni; Foscato, Marco; Jensen, Vidar R. | Gaussian; 16; ES64L-G16RevB.01 | Single point Structure | UPBEPBE | GENECP | -1132.61903668; Eh | ||||
28-Feb-2021 | /SP_PBEPBE_GD3MBJ_CHCl3 M22_triplet | Foscato, Marco | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UPBEPBE | GENECP | -3957.59730616; Eh | ||||
28-Feb-2021 | /SP_PBEPBE_GD3MBJ_CHCl3 M31_triplet | Foscato, Marco | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UPBEPBE | GENECP | -3957.59845748; Eh |
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