Browsing by Author González Fabra, Joan
Showing results 61 to 80 of 1735
< previous
next >
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 31-Jul-2015 | /Aniline/Uncatalyzed/Product Product | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D3 | - | -669.111827429; Eh | |||
 | 31-Jul-2015 | /Aniline/Uncatalyzed/TS TS | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB97D3 | - | -669.055307491; Eh | |||
 | 7-Feb-2018 | /B3LYP/LaPr/Exp/Mixing Mixing | González Fabra, Joan | ADF; 2017 | Single point | DFT | TZP | - | |||
 | 7-Feb-2018 | /B3LYP/LaPr/Inv Inv | González Fabra, Joan | ADF; 2017 | Single point | DFT | TZP | - | |||
 | 7-Feb-2018 | /B3LYP/LaPr/Inv/FAIL FAIL | González Fabra, Joan | ADF; 2017 | Single point | DFT | TZP | - | |||
 | 7-Feb-2018 | /B3LYP/LaPr_NoLigands/Exp/Restart Restart | González Fabra, Joan | ADF; 2017 | Single point | DFT | TZP | - | |||
 | 7-Feb-2018 | /B3LYP/LaPr_NoLigands/Inv Inv | González Fabra, Joan | ADF; 2017 | Single point | DFT | TZP | - | |||
 | 7-Feb-2018 | /B3LYP/LaPr_NoLigands/Inv/FAIL FAIL | González Fabra, Joan | ADF; 2017 | Single point | DFT | TZP | - | |||
 | 7-Feb-2018 | /B3LYP/PrGd/Exp/FAIL FAIL | González Fabra, Joan | ADF; 2017 | Single point | DFT | TZP | - | |||
 | 7-Feb-2018 | /B3LYP/PrGd/Exp/Mixing Mixing | González Fabra, Joan | ADF; 2017 | Single point | DFT | TZP | - | |||
 | 7-Feb-2018 | /B3LYP/PrGd/Exp/Mod_Conv Mod_Conv | González Fabra, Joan | ADF; 2017 | Single point | DFT | TZP | - | |||
 | 7-Feb-2018 | /B3LYP/PrGd/Inv Inv | González Fabra, Joan | ADF; 2017 | Single point | DFT | TZP | - | |||
 | 7-Feb-2018 | /B3LYP/PrGd_NoLigands/Exp Exp | González Fabra, Joan | ADF; 2017 | Single point | DFT | TZP | - | |||
 | 7-Feb-2018 | /B3LYP/PrGd_NoLigands/Inv Inv | González Fabra, Joan | ADF; 2017 | Single point | DFT | TZP | - | |||
 | 7-Feb-2018 | /B3LYP/PrLu/Exp Exp | González Fabra, Joan | ADF; 2017 | Single point | DFT | TZP | - | |||
 | 7-Feb-2018 | /B3LYP/PrLu/Exp/FAIL FAIL | González Fabra, Joan | ADF; 2017 | Single point | DFT | TZP | - | |||
 | 7-Feb-2018 | /B3LYP/PrLu/Inv/Restart Restart | González Fabra, Joan | ADF; 2017 | Single point | DFT | TZP | - | |||
 | 7-Feb-2018 | /B3LYP/PrLu_NoLigands/Exp Exp | González Fabra, Joan | ADF; 2017 | Single point | DFT | TZP | - | |||
 | 7-Feb-2018 | /B3LYP/PrLu_NoLigands/Inv Inv | González Fabra, Joan | ADF; 2017 | Single point | DFT | TZP | - | |||
 | 17-Oct-2016 | /Bimetallic/Carbonyl/Int_p Int_p | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D3 | 6-311G** | -3178.71794276; Eh |