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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
28-Feb-2021 | /GeomOpt_wB97XD M36 | Foscato, Marco | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RwB97XD | GENECP GEN | -2211.79325426; Eh | ||||
28-Feb-2021 | /GeomOpt_wB97XD M37 | Foscato, Marco | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RwB97XD | GENECP GEN | -2211.79204066; Eh | ||||
28-Feb-2021 | /GeomOpt_wB97XD pyridine | Foscato, Marco | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RHF; RwB97XD | GEN | -248.2112174; Eh | ||||
28-Feb-2021 | /GeomOpt_wB97XD M38 | Foscato, Marco | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RwB97XD | GENECP GEN | -1963.53738692; Eh | ||||
28-Feb-2021 | /GeomOpt_wB97XD M39 | Foscato, Marco | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RwB97XD | GEN | -1963.53365107; Eh | ||||
28-Feb-2021 | /GeomOpt_wB97XD M40 | Foscato, Marco | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RHF; RwB97XD | GENECP GEN | -1963.5083401; Eh | ||||
28-Feb-2021 | /GeomOpt_wB97XD M29 | Foscato, Marco | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UHF; UwB97XD | GENECP GEN | -3959.2709204; Eh | ||||
28-Feb-2021 | /GeomOpt_wB97XD M28 | Foscato, Marco | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UwB97XD | GEN | -3959.28171426; Eh | ||||
28-Feb-2021 | /GeomOpt_wB97XD M32 | Foscato, Marco | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UHF; UwB97XD | GENECP GEN | -3959.2773338; Eh | ||||
28-Feb-2021 | /GeomOpt_wB97XD M33 | Foscato, Marco | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UHF; UwB97XD | GENECP GEN | -3959.252413; Eh |
Results 51-60 of 88 (Search time: 0.001 seconds).