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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 M75 | Foscato, Marco | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RPBEPBE | GENECP | -2250.11329544; Eh | ||||
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 | /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 M81 | Foscato, Marco | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RHF; RwB97XD | GENECP GEN | -1811.1514108; 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 M85 | Foscato, Marco | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RPBEPBE | GENECP | -1810.40487234; Eh | ||||
17-Mar-2021 | /SP_PBEPBE_GD3MBJ_CHCl3 M90 | Foscato, Marco | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RPBEPBE | GENECP | -1673.33386306; Eh | ||||
17-Mar-2021 | /GeomOpt_wB97XD M78 | Foscato, Marco | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RwB97XD | GEN | -2002.83226469; Eh | ||||
28-Feb-2021 | /SP_PBEPBE_GD3MBJ_CHCl3 pyridine | Foscato, Marco | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | RPBEPBE | GEN | -248.093066416; Eh |
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