Browsing by Subject Heterometallic complexes
Showing results 21 to 40 of 40
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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 7-Feb-2018 | /BP_Opt/PrGd/Exp Exp | González Fabra, Joan | ADF; 2017 | Geometry optimization | DFT | TZP | - | |||
 | 7-Feb-2018 | /BP_Opt/PrGd/Inv/Restart Restart | González Fabra, Joan | ADF; 2017 | Geometry optimization | DFT | TZP | - | |||
 | 7-Feb-2018 | /BP_Opt/PrGd_NoLigands/Exp Exp | González Fabra, Joan | ADF; 2017 | Geometry optimization | DFT | TZP | - | |||
 | 7-Feb-2018 | /BP_Opt/PrGd_NoLigands/Inv Inv | González Fabra, Joan | ADF; 2017 | Geometry optimization | DFT | TZP | - | |||
 | 7-Feb-2018 | /BP_Opt/PrLu/Exp Exp | González Fabra, Joan | ADF; 2017 | Geometry optimization | DFT | TZ2P; TZP | - | |||
 | 7-Feb-2018 | /BP_Opt/PrLu/Inv Inv | González Fabra, Joan | ADF; 2017 | Geometry optimization | DFT | TZP; TZ2P | - | |||
 | 7-Feb-2018 | /BP_Opt/PrLu_NoLigands/Exp Exp | González Fabra, Joan | ADF; 2017 | Geometry optimization | DFT | TZP; TZ2P | - | |||
 | 7-Feb-2018 | /BP_Opt/PrLu_NoLigands/Inv Inv | González Fabra, Joan | ADF; 2017 | Geometry optimization | DFT | TZ2P; TZP | - | |||
 | 7-Feb-2018 | /SpinOrbit/LaPr/Exp Exp | González Fabra, Joan | ADF; 2017 | Single point | DFT | TZP | - | |||
 | 7-Feb-2018 | /SpinOrbit/LaPr/Inv Inv | González Fabra, Joan | ADF; 2017 | Single point | DFT | TZP | - | |||
 | 7-Feb-2018 | /SpinOrbit/LaPr_NoLigands/Exp Exp | González Fabra, Joan | ADF; 2017 | Single point | DFT | TZP | - | |||
 | 7-Feb-2018 | /SpinOrbit/LaPr_NoLigands/Inv Inv | González Fabra, Joan | ADF; 2017 | Single point | DFT | TZP | - | |||
 | 7-Feb-2018 | /SpinOrbit/PrGd/Exp Exp | González Fabra, Joan | ADF; 2017 | Single point | DFT | TZP | - | |||
 | 7-Feb-2018 | /SpinOrbit/PrGd/Inv Inv | González Fabra, Joan | ADF; 2017 | Single point | DFT | TZP | - | |||
 | 7-Feb-2018 | /SpinOrbit/PrGd_NoLigands/Exp Exp | González Fabra, Joan | ADF; 2017 | Single point | DFT | TZP | - | |||
 | 7-Feb-2018 | /SpinOrbit/PrGd_NoLigands/Inv Inv | González Fabra, Joan | ADF; 2017 | Single point | DFT | TZP | - | |||
 | 7-Feb-2018 | /SpinOrbit/PrLu/Exp Exp | González Fabra, Joan | ADF; 2017 | Single point | DFT | TZP | - | |||
 | 7-Feb-2018 | /SpinOrbit/PrLu/Inv Inv | González Fabra, Joan | ADF; 2017 | Single point | DFT | TZP | - | |||
 | 7-Feb-2018 | /SpinOrbit/PrLu_NoLigands/Exp Exp | González Fabra, Joan | ADF; 2017 | Single point | DFT | TZP | - | |||
 | 7-Feb-2018 | /SpinOrbit/PrLu_NoLigands/Inv/Mixing Mixing | González Fabra, Joan | ADF; 2017 | Single point | DFT | TZP | - |