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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 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 | ||||
28-Feb-2021 | /GeomOpt_wB97XD M30 | Foscato, Marco | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UHF; UwB97XD | GENECP GEN | -3959.2736646; Eh | ||||
28-Feb-2021 | /GeomOpt_wB97XD M34 | Foscato, Marco | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UwB97XD | GEN | -3880.66372559; Eh | ||||
28-Feb-2021 | /GeomOpt_wB97XD M21 | Foscato, Marco | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RwB97XD | GENECP GEN | -3880.66169553; Eh | ||||
28-Feb-2021 | /GeomOpt_wB97XD M20 | Foscato, Marco | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RwB97XD | GEN | -3880.67902321; Eh | ||||
28-Feb-2021 | /GeomOpt_wB97XD M23 | Foscato, Marco | Gaussian; 09; EM64L-G09RevD.01 | Single point Minimum | UwB97XD | GEN | -3959.27139621; Eh | ||||
28-Feb-2021 | /GeomOpt_wB97XD M25 | Foscato, Marco | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UHF; UwB97XD | GENECP GEN | -3959.2509999; Eh |
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