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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 M79 | Foscato, Marco | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RHF; RwB97XD | GENECP GEN | -2059.3867576; Eh | |||
![]() | 17-Mar-2021 | /GeomOpt_wB97XD M81 | Foscato, Marco | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RHF; RwB97XD | GENECP GEN | -1811.1514108; Eh | |||
![]() | 17-Mar-2021 | /SP_PBEPBE_GD3MBJ_CHCl3 M75 | Foscato, Marco | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RPBEPBE | GENECP | -2250.11329544; Eh | |||
![]() | 17-Mar-2021 | /SP_PBEPBE_GD3MBJ_CHCl3 M76 | Foscato, Marco | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RPBEPBE | GENECP | -2250.11062974; Eh | |||
![]() | 17-Mar-2021 | /GeomOpt_wB97XD M80 | Foscato, Marco | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RHF; RwB97XD | GENECP GEN | -2059.3815718; Eh | |||
![]() | 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 | /GeomOpt_wB97XD M84 | Foscato, Marco | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RHF; RwB97XD | GENECP GEN | -2059.3941219; Eh | |||
![]() | 17-Mar-2021 | /GeomOpt_wB97XD M85 | Foscato, Marco | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RHF; RwB97XD | GENECP GEN | -1811.1511517; Eh | |||
![]() | 17-Mar-2021 | /GeomOpt_wB97XD M88 | Foscato, Marco | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RHF; RwB97XD | GENECP GEN | -1922.2078013; Eh |
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