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Item hits:
Preview | Title | Author(s) | Program | Method(s) | Basis Set | Energy | Solv. | Vibr. |
---|---|---|---|---|---|---|---|---|
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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