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Preview | Title | Author(s) | Program | Method(s) | Basis Set | Energy | Solv. | Vibr. |
---|---|---|---|---|---|---|---|---|
Fe(Lcyc)-doublet | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | UB3LYP | 6-31+G(D) GENECP | -1211.81381126; Eh | |||
Fe(Lcyc)-quartet | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | UB3LYP | 6-31+G(D) GENECP | -1211.84450082; Eh | |||
Fe(Lcyc)-sextet | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | UB3LYP | 6-31+G(D) GENECP | -1211.84446304; Eh | |||
Mossbauer-Fe(Lcyc)-doublet | Fondevila, Adiran J. De Aguirre | Orca; 4.0.1.2; RELEASE | DFT | def2-TZVPP; Autoaux; CP(PPP) | -2352.31477172; Eh | |||
Mossbauer-Fe(Lcyc)-quartet | Fondevila, Adiran J. De Aguirre | Orca; 4.0.1.2; RELEASE | DFT | def2-TZVPP; Autoaux; CP(PPP) | -2352.34608779; Eh | |||
Mossbauer-Fe(Lcyc)-sextet | Fondevila, Adiran J. De Aguirre | Orca; 4.0.1.2; RELEASE | DFT | def2-TZVPP; Autoaux; CP(PPP) | -2352.34463211; Eh |
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