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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
17-Mar-2021 | /SP_PBEPBE_GD3MBJ_CHCl3 M80 | Foscato, Marco | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RPBEPBE | GENECP | -2058.52225682; Eh | ||||
17-Mar-2021 | /SP_PBEPBE_GD3MBJ_CHCl3 M84 | Foscato, Marco | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RPBEPBE | GENECP | -2058.52461427; Eh | ||||
17-Mar-2021 | /SP_PBEPBE_GD3MBJ_CHCl3 M87 | Foscato, Marco | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RPBEPBE | GENECP | -1921.46409141; Eh | ||||
28-Feb-2021 | /SP_PBEPBE_GD3MBJ_CHCl3 M1 | Foscato, Marco | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RPBEPBE | GENECP | -2226.90698285; Eh | ||||
28-Feb-2021 | /SP_PBEPBE_GD3MBJ_CHCl3 M2 | Foscato, Marco | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RPBEPBE | GENECP | -1978.77534849; Eh | ||||
28-Feb-2021 | /SP_PBEPBE_GD3MBJ_CHCl3 M5 | Foscato, Marco | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RPBEPBE | GENECP | -3957.61205015; Eh | ||||
28-Feb-2021 | /SP_PBEPBE_GD3MBJ_CHCl3 M12 | Foscato, Marco | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RPBEPBE | GENECP | -3957.60354441; Eh | ||||
28-Feb-2021 | /SP_PBEPBE_GD3MBJ_CHCl3 M16 | Foscato, Marco | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RPBEPBE | GENECP | -3957.62121893; Eh | ||||
28-Feb-2021 | /SP_PBEPBE_GD3MBJ_CHCl3 M19 | Foscato, Marco | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RPBEPBE | GENECP | -3957.60904296; Eh | ||||
28-Feb-2021 | /SP_PBEPBE_GD3MBJ_CHCl3 M37 | Foscato, Marco | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RPBEPBE | GENECP | -2210.84445189; Eh |
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