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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 12-Dec-2016 | /Al6Cr6_models/Cr3_2_1 Cr3_2_1a | Bandeira, Nuno | ADF; 2013; 01 | Single point | DFT | - | - | |||
 | 13-Dec-2016 | negativemodel_D | Melgar, Dolores | ADF; 2012; 01 | Single point | DFT | - | - | |||
 | 28-Feb-2017 | /PuS2(2+)/S=1 Triangular_S=1 | Bandeira, Nuno | Molcas; v8.0.14-09-21 | Single point | CASSCF; CASPT2 | ANO-RCC | - | |||
 | 21-Oct-2016 | /Fe13/Fe13_oxo_CCl3CO2(-) BS_4_S=35_2 | Bandeira, Nuno | ADF; 2013; 01 | Single point | DFT | DZP; TZP | - | |||
 | 21-Oct-2016 | /Fe13/Fe13_oxo_CF3CO2(-) BS_1_S=55_2 | Bandeira, Nuno | ADF; 2014 | Single point | DFT | TZP; DZP | - | |||
 | 13-Dec-2016 | positivemodel_SO3 | Melgar, Dolores | ADF; 2012; 01 | Single point | DFT | - | - | |||
 | 28-Feb-2017 | /NpS2(2+)/S=1_2 Linear_NpS2(2+)_CAS(13,13)PT2_opt | Bandeira, Nuno | Molcas; v8.0.14-09-21 | Single point | CASSCF; CASPT2 | ANO-RCC | - | |||
 | 13-Dec-2016 | fullcapsule_CH3COO | Melgar, Dolores | ADF; 2012; 01 | Single point | DFT | - | - | |||
 | 13-Dec-2016 | positivemodel_B | Melgar, Dolores | ADF; 2012; 01 | Single point | DFT | - | - | |||
 | 13-Dec-2016 | negativemodel_SO3 | Melgar, Dolores | ADF; 2012; 01 | Single point | DFT | - | - |
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