Browsing by Author Spivak, Mariano
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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 20-Jul-2018 | /Cr2Fe/230 CASSCF_14_13_S=2 | Spivak, Mariano | Molcas; 8.0 | Single point | CASSCF | - | - | |||
 | 20-Jul-2018 | /Cr2Fe/230 Geometry_optimization | Spivak, Mariano | ADF; 2013; 01 | Geometry optimization | DFT | TZP; DZP | -21.08508090; Eh | |||
 | 20-Jul-2018 | /Cr2Fe/230 seward | Spivak, Mariano | Molcas; 8.0 | Single point | - | - | - | |||
 | 20-Jul-2018 | /Cr2Fe/Exp CASSCF_14_13_S=2 | Spivak, Mariano | Molcas; 8.0 | Single point | CASSCF | - | - | |||
 | 20-Jul-2018 | /Cr2Fe/Exp CASSCF_14_13_S=6 | Spivak, Mariano | Molcas; 8.0 | Single point | CASSCF | - | - | |||
 | 20-Jul-2018 | /Cr2Fe/Exp seward | Spivak, Mariano | Molcas; 8.0 | Single point | - | - | - | |||
 | 20-Jul-2018 | /Cr2Mn/230 Geometry_optimization | Spivak, Mariano | ADF; 2013; 01 | Geometry optimization | DFT | TZP; DZP | -21.11248869; Eh | |||
 | 20-Jul-2018 | /Cr2Mn/Exp CASSCF_13_13 | Spivak, Mariano | Molcas; 8.0 | Single point | CASSCF | - | - | |||
 | 20-Jul-2018 | /Cr2Mn/Exp seward | Spivak, Mariano | Molcas; 8.0 | Single point | - | - | - | |||
 | 20-Jul-2018 | /Cr2Ni/230 CASSCF_10_10_S=1 | Spivak, Mariano | Molcas; 8.0 | Single point | CASSCF | - | - | |||
 | 20-Jul-2018 | /Cr2Ni/230 Geometry_optimization | Spivak, Mariano | ADF; 2013; 01 | Geometry optimization | DFT | TZP; DZP | -20.96003827; Eh | |||
 | 20-Jul-2018 | /Cr2Ni/230 seward | Spivak, Mariano | Molcas; 8.0 | Single point | - | - | - | |||
 | 20-Jul-2018 | /Cr2Ni/Exp CASSCF_10_10_S=1 | Spivak, Mariano | Molcas; 8.0 | Single point | CASSCF | - | - | |||
 | 20-Jul-2018 | /Cr2Ni/Exp seward | Spivak, Mariano | Molcas; 8.0 | Single point | - | - | - | |||
 | 20-Jul-2018 | /Cr2Zn/230 CASSCF_S=0 | Spivak, Mariano | Molcas; 8.0 | Single point | CASSCF | - | - | |||
 | 20-Jul-2018 | /Cr2Zn/230 Geometry_Optization | Spivak, Mariano | ADF; 2013; 01 | Geometry optimization | DFT | TZP; DZP | -20.83346606; Eh | |||
 | 20-Jul-2018 | /Cr2Zn/230 seward | Spivak, Mariano | Molcas; 8.0 | Single point | - | - | - | |||
 | 20-Jul-2018 | /Cr2Zn/Exp CASSCF_S=0 | Spivak, Mariano | Molcas; 8.0 | Single point | CASSCF | - | - | |||
 | 20-Jul-2018 | /Cr2Zn/Exp CASSCF_S=4 | Spivak, Mariano | Molcas; 8.0 | Single point | CASSCF | - | - | |||
 | 20-Jul-2018 | /Cr2Zn/Exp seward | Spivak, Mariano | Molcas; 8.0 | Single point | - | - | - |