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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)2-quartet | Fondevila, Adiran J. De Aguirre | Orca; 4.0.1.2; RELEASE | Single point | DFT | def2-TZVPP; Autoaux; CP(PPP) | -2617.99910148; 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-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)(MeCN)-sextet | Fondevila, Adiran J. De Aguirre | Orca; 4.0.1.2; RELEASE | Single point | DFT | def2-TZVPP; Autoaux; CP(PPP) | -2485.19411679; 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 | |||
 | 24-Feb-2020 | /SupportingStructures/Benchmark/dlpno_ccpVQZ Benzanaldehyde | Pérez-Soto, Raúl | Orca; 4.0.1.2; RELEASE | Single point | DLPNO-CCSD(T) | cc-pVQZ; AutoAux | -343.58297454; Eh | |||
 | 24-Feb-2020 | /PaperStructures/Solvation/dlpno/vacuum TS2NW | Pérez-Soto, Raúl | Orca; 4.0.1.2; RELEASE | Single point | DLPNO-CCSD(T) | cc-pVTZ; AutoAux | -844.34689893; Eh | |||
 | 24-Feb-2020 | /PaperStructures/Solvation/dlpno/vacuum Benzaldehyde | Pérez-Soto, Raúl | Orca; 4.0.1.2; RELEASE | Single point | DLPNO-CCSD(T) | cc-pVTZ; AutoAux | -343.54771577; Eh | |||
 | 24-Feb-2020 | /SupportingStructures/Benchmark/dlpno_ccpVTZ Water | Pérez-Soto, Raúl | Orca; 4.0.1.2; RELEASE | Single point | DLPNO-CCSD(T) | cc-pVTZ; AutoAux | -76.06414793; Eh | |||
 | 24-Feb-2020 | /SupportingStructures/Benchmark/dlpno_ccpVTZ Imine | Pérez-Soto, Raúl | Orca; 4.0.1.2; RELEASE | Single point | DLPNO-CCSD(T) | cc-pVTZ; AutoAux | -479.90281541; Eh |
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