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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 M88 | Foscato, Marco | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RPBEPBE | GENECP | -1921.45982688; Eh | |||
![]() | 17-Mar-2021 | /GeomOpt_wB97XD M87 | Foscato, Marco | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RwB97XD | GEN | -1922.25408449; Eh | |||
![]() | 28-Feb-2021 | /SP_PBEPBE_GD3MBJ_CHCl3 M8 | Foscato, Marco | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RPBEPBE | GENECP | -3957.59412747; Eh | |||
![]() | 28-Feb-2021 | /SP_PBEPBE_GD3MBJ_CHCl3 M14 | Foscato, Marco | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RPBEPBE | GENECP | -3957.61088103; Eh | |||
![]() | 28-Feb-2021 | /SP_PBEPBE_GD3MBJ_CHCl3 M37 | Foscato, Marco | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RPBEPBE | GENECP | -2210.84445189; 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 M83 | Foscato, Marco | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RPBEPBE | GENECP | -2058.52764434; Eh | |||
![]() | 17-Mar-2021 | /SP_PBEPBE_GD3MBJ_CHCl3 M85 | Foscato, Marco | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RPBEPBE | GENECP | -1810.40487234; Eh | |||
![]() | 17-Mar-2021 | /GeomOpt_wB97XD M77 | Foscato, Marco | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RHF; RwB97XD | GENECP GEN | -2002.8302739; Eh | |||
![]() | 17-Mar-2021 | /GeomOpt_wB97XD M90 | Foscato, Marco | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RHF; RwB97XD | GENECP GEN | -1673.9787324; Eh |
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