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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
17-Mar-2021 | /GeomOpt_wB97XD M90 | Foscato, Marco | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RHF; RwB97XD | GENECP GEN | -1673.9787324; Eh | ||||
28-Feb-2021 | /SP_PBEPBE_GD3MBJ_CHCl3 M9 | Foscato, Marco | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RPBEPBE | GENECP | -3957.59000011; Eh | ||||
28-Feb-2021 | /SP_PBEPBE_GD3MBJ_CHCl3 M8 | Foscato, Marco | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RPBEPBE | GENECP | -3957.59412747; Eh | ||||
17-Mar-2021 | /SP_PBEPBE_GD3MBJ_CHCl3 M87 | Foscato, Marco | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RPBEPBE | GENECP | -1921.46409141; Eh | ||||
17-Mar-2021 | /GeomOpt_wB97XD M86 | Foscato, Marco | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RHF; RwB97XD | GENECP GEN | -1811.1231596; Eh | ||||
17-Mar-2021 | /GeomOpt_wB97XD M87 | Foscato, Marco | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RwB97XD | GEN | -1922.25408449; Eh | ||||
17-Mar-2021 | /SP_PBEPBE_GD3MBJ_CHCl3 M78 | Foscato, Marco | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RPBEPBE | GENECP | -2001.98512090; Eh | ||||
17-Mar-2021 | /SP_PBEPBE_GD3MBJ_CHCl3 M86 | Foscato, Marco | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RPBEPBE | GENECP | -1810.39830136; Eh | ||||
17-Mar-2021 | /GeomOpt_wB97XD M83 | Foscato, Marco | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RwB97XD | GEN | -2059.40646086; Eh | ||||
17-Mar-2021 | /GeomOpt_wB97XD M89 | Foscato, Marco | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RHF; RwB97XD | GENECP GEN | -1673.9949213; Eh |
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