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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 30-May-2021 | /benchmarking/DLPNO-CCSDT-cc-pVTZ NiCODdppf | Nelson, David | Orca; 4.2.1; RELEASE | Single point | DLPNO-CCSD(T) | cc-pVTZ; cc-pVTZ/C | -5064.75703004; Eh | |||
 | 30-Sep-2020 | Mossbauer-Fe(Lopen)(MeCN)2-sextet | Fondevila, Adiran J. De Aguirre | Orca; 4.0.1.2; RELEASE | Single point | DFT | def2-TZVPP; Autoaux; CP(PPP) | -2618.00388480; 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(Lcyc)(MeCN)2-sextet | Fondevila, Adiran J. De Aguirre | Orca; 4.0.1.2; RELEASE | Single point | DFT | def2-TZVPP; Autoaux; CP(PPP) | -2618.02658114; 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(Lcyc)-sextet | Fondevila, Adiran J. De Aguirre | Orca; 4.0.1.2; RELEASE | Single point | DFT | def2-TZVPP; Autoaux; CP(PPP) | -2352.34463211; Eh | |||
 | 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(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 | |||
 | 20-May-2025 | 7_dplno | Arranz, Isabel | Orca; 4.0.1.2; RELEASE | Single point | DLPNO-CCSD(T) | def2-TZVP; AutoAux | -2450.31904730; Eh |
Results 71-80 of 99 (Search time: 0.002 seconds).