Browsing by Subject Bond energy
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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 13-Sep-2023 | auph3-H2eta1_aq | Morán, Lucía | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-31+G* SDD GENECP | -479.956332586; Eh | |||
 | 13-Sep-2023 | auph3-H2eta1_vacuum | Morán, Lucía | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Structure | RB3LYP | 6-31+G* SDD GENECP | -479.860654162; 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 | - | |||
 | 7-Feb-2018 | /BP_Opt/LaPr/Exp Exp | González Fabra, Joan | ADF; 2017 | Geometry optimization | DFT | TZP | - |