Browsing by Subject Spin crossover
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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 12-Dec-2016 | /Ce2 Ce2 | González Fabra, Joan | ADF; 2013; 01 | Geometry optimization | DFT | TZP; DZP | -27.71107968; Eh | |||
 | 12-Dec-2016 | /CeEr CeEr | González Fabra, Joan | ADF; 2013; 01 | Geometry optimization | DFT | TZP; DZP | -27.58336157; Eh | |||
 | 12-Dec-2016 | /CeGd CeGd | González Fabra, Joan | ADF; 2013; 01 | Geometry optimization | DFT | TZP; DZP | -28.00796380; Eh | |||
 | 12-Dec-2016 | /CeLa CeLa | González Fabra, Joan | ADF; 2013; 01 | Geometry optimization | DFT | TZP; DZP | -27.68150899; Eh | |||
 | 31-Jan-2022 | /Cluster_(O) HS_Co-H2O_Cluster_(O) | Hegner, Franziska Simone | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UTPSSh | DEF2TZVP DEF2SVP GEN | -3653.14077198; Eh | |||
 | 31-Jan-2022 | /Cluster_(O) HS_Co-O_Cluster_(O) | Hegner, Franziska Simone | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UTPSSh | DEF2TZVP DEF2SVP GEN | -3651.78633160; Eh | |||
 | 31-Jan-2022 | /Cluster_(O) HS_Co-OH_Cluster_(O) | Hegner, Franziska Simone | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UTPSSh | DEF2TZVP DEF2SVP GEN | -3652.46227097; Eh | |||
 | 31-Jan-2022 | /Cluster_(O) HS_Co-OOH_Cluster_(O) | Hegner, Franziska Simone | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UTPSSh | DEF2TZVP DEF2SVP GEN | -3727.56492682; Eh | |||
 | 31-Jan-2022 | /Cluster_(O) HS_Co-vac_Cluster_(O) | Hegner, Franziska Simone | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UTPSSh | DEF2TZVP DEF2SVP GEN | -3576.75552129; Eh | |||
 | 31-Jan-2022 | /Cluster_(O) IS_Co-O_Cluster_(O) | Hegner, Franziska Simone | Gaussian; 09; EM64L-G09RevD.01 | Single point Minimum | UTPSSh | DEF2TZVP DEF2SVP GEN | -3651.81877800; Eh | |||
 | 31-Jan-2022 | /Cluster_(O) IS_Co-OH_Cluster_(O) | Hegner, Franziska Simone | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UTPSSh | DEF2TZVP DEF2SVP GEN | -3652.47443796; Eh | |||
 | 31-Jan-2022 | /Cluster_(O) IS_Co-OOH_Cluster_(O) | Hegner, Franziska Simone | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UTPSSh | DEF2TZVP DEF2SVP GEN | -3727.57156119; Eh | |||
 | 31-Jan-2022 | /Cluster_(O) LS_Co-H2O_Cluster_(O) | Hegner, Franziska Simone | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UTPSSh | DEF2TZVP DEF2SVP GEN | -3653.14586883; Eh | |||
 | 31-Jan-2022 | /Cluster_(O) LS_Co-O_Cluster_(O) | Hegner, Franziska Simone | Gaussian; 09; EM64L-G09RevD.01 | Single point Minimum | UTPSSh | DEF2TZVP DEF2SVP GEN | -3651.82179956; Eh | |||
 | 31-Jan-2022 | /Cluster_(O) LS_Co-OH_Cluster_(O) | Hegner, Franziska Simone | Gaussian; 09; EM64L-G09RevD.01 | Single point Minimum | UTPSSh | DEF2TZVP DEF2SVP GEN | -3652.49479251; Eh | |||
 | 31-Jan-2022 | /Cluster_(O) LS_Co-OOH_Cluster_(O) | Hegner, Franziska Simone | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UTPSSh | DEF2TZVP DEF2SVP GEN | -3727.58031727; Eh | |||
 | 31-Jan-2022 | /Cluster_(O) LS_Co-vac_Cluster_(O) | Hegner, Franziska Simone | Gaussian; 09; EM64L-G09RevD.01 | Single point Minimum | UTPSSh | DEF2TZVP DEF2SVP GEN | -3576.76254615; Eh | |||
 | 31-Jan-2022 | /Cluster_(R) HS_Co-H2O_Cluster_(R) | Hegner, Franziska Simone | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UTPSSh | DEF2TZVP DEF2SVP GEN | -3653.34593130; Eh | |||
 | 31-Jan-2022 | /Cluster_(R) HS_Co-OOH_Cluster_(R) | Hegner, Franziska Simone | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UTPSSh | DEF2TZVP DEF2SVP GEN | -3727.77169252; Eh | |||
 | 31-Jan-2022 | /Cluster_(R) HS_Co-vac_Cluster_(R) | Hegner, Franziska Simone | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UTPSSh | DEF2TZVP DEF2SVP GEN | -3576.96258555; Eh |