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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 10-Mar-2021 | /COPPER 2a2pin | Maza Quiroga, Ricardo José | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RwB97XD | LANL2DZ 6-31G(D,P) GENECP | -2459.8275198; Eh | |||
 | 10-Mar-2021 | /COPPER 2b2pin-Cu | Maza Quiroga, Ricardo José | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RwB97XD | LANL2DZ 6-31G(D,P) GENECP | -2499.1290173; Eh | |||
 | 10-Mar-2021 | /COPPER 2c2pin-Cu | Maza Quiroga, Ricardo José | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RwB97XD | LANL2DZ 6-31G(D,P) GENECP | -2690.8074603; Eh | |||
 | 10-Mar-2021 | /COPPER 33dan-Cu | Maza Quiroga, Ricardo José | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RwB97XD | LANL2DZ 6-31G(D,P) GENECP | -3197.501138; Eh | |||
 | 10-Mar-2021 | /COPPER 33pin-Cu | Maza Quiroga, Ricardo José | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RwB97XD | LANL2DZ 6-31G(D,P) GENECP | -2870.4387639; Eh | |||
 | 10-Mar-2021 | /COPPER/TS 1apin-Cu-TS | Maza Quiroga, Ricardo José | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RwB97XD | LANL2DZ 6-31G(D,P) GENECP | -2163.67877407; Eh | |||
 | 10-Mar-2021 | /COPPER/TS 2a2pin-Cu-TS | Maza Quiroga, Ricardo José | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RwB97XD | LANL2DZ 6-31G(D,P) GENECP | -2574.28212818; Eh | |||
 | 10-Mar-2021 | /COPPER/TS 33dan-Cu-TS | Maza Quiroga, Ricardo José | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RwB97XD | LANL2DZ 6-31G(D,P) GENECP | -3311.92866685; Eh | |||
 | 10-Mar-2021 | /COPPER/TS 33pin-Cu-TS | Maza Quiroga, Ricardo José | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization TS | RwB97XD | LANL2DZ 6-31G(D,P) GENECP | -2984.88589946; Eh | |||
 | 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 |