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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 30-Sep-2020 | Mossbauer-Fe(Lopen)(MeCN)-doublet | Fondevila, Adiran J. De Aguirre | Orca; 4.0.1.2; RELEASE | Single point | DFT | def2-TZVPP; Autoaux; CP(PPP) | -2485.19885151; Eh | |||
 | 30-Sep-2020 | Mossbauer-Fe(Lcyc)(MeCN)2-doublet | Fondevila, Adiran J. De Aguirre | Orca; 4.0.1.2; RELEASE | Single point | DFT | def2-TZVPP; Autoaux; CP(PPP) | -2618.02818541; Eh | |||
 | 30-Sep-2020 | Mossbauer-Fe(Lcyc)(MeCN)-doublet | Fondevila, Adiran J. De Aguirre | Orca; 4.0.1.2; RELEASE | Single point | DFT | def2-TZVPP; Autoaux; CP(PPP) | -2485.17528699; Eh | |||
 | 30-Sep-2020 | Mossbauer-Fe(Lcyc)(MeCN)2-quartet | Fondevila, Adiran J. De Aguirre | Orca; 4.0.1.2; RELEASE | Single point | DFT | def2-TZVPP; Autoaux; CP(PPP) | -2618.02049860; Eh | |||
 | 30-Sep-2020 | Mossbauer-Fe(Lcyc)(MeCN)-quartet | Fondevila, Adiran J. De Aguirre | Orca; 4.0.1.2; RELEASE | Single point | DFT | def2-TZVPP; Autoaux; CP(PPP) | -2485.20112384; Eh | |||
 | 30-Sep-2020 | Mossbauer-Fe(Lopen)(MeCN)-quartet | Fondevila, Adiran J. De Aguirre | Orca; 4.0.1.2; RELEASE | Single point | DFT | def2-TZVPP; Autoaux; CP(PPP) | -2485.18593058; Eh | |||
 | 30-Sep-2020 | Mossbauer-Fe(Lopen)(MeCN)-sextet | Fondevila, Adiran J. De Aguirre | Orca; 4.0.1.2; RELEASE | Single point | DFT | def2-TZVPP; Autoaux; CP(PPP) | -2485.20120640; Eh | |||
 | 30-Sep-2020 | Mossbauer-Fe(Lcyc)-doublet | Fondevila, Adiran J. De Aguirre | Orca; 4.0.1.2; RELEASE | Single point | DFT | def2-TZVPP; Autoaux; CP(PPP) | -2352.31477172; Eh | |||
 | 30-Sep-2020 | Mossbauer-Fe(Lcyc)-quartet | Fondevila, Adiran J. De Aguirre | Orca; 4.0.1.2; RELEASE | Single point | DFT | def2-TZVPP; Autoaux; CP(PPP) | -2352.34608779; Eh | |||
 | 30-Sep-2020 | Mossbauer-Fe(Lopen)(MeCN)2-doublet | Fondevila, Adiran J. De Aguirre | Orca; 4.0.1.2; RELEASE | Single point | DFT | def2-TZVPP; Autoaux; CP(PPP) | -2618.00971448; Eh |
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