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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 18-Sep-2019 | /Profile_2 TS_G | Bandeira, Nuno | ADF; 2017 | TS | DFT | TZP; DZP; SZ | -31.92718813; Eh | |||
 | 18-Sep-2019 | U_di-imide_complex | Bandeira, Nuno | ADF; 2017 | Geometry optimization | DFT | TZP; DZP; SZ | -33.95245448; Eh | |||
 | 18-Sep-2019 | Uoxo_complex | Bandeira, Nuno | ADF; 2017 | Geometry optimization Minimum | DFT | TZP; DZP; SZ | -31.15074571; Eh | |||
 | 13-Feb-2020 | /1/A A1 | Korkus Hamal, Ester | vasp; 5.3.3; 18Dez12 (build Sep 16 2013 14:52:01) complex | Geometry optimization | DFT | - | -283.93875459; eV | |||
 | 13-Feb-2020 | /5/A5 A5 | Korkus Hamal, Ester | vasp; 5.3.3; 18Dez12 (build Sep 16 2013 14:52:01) complex | Geometry optimization | DFT | - | -283.47693027; eV | |||
 | 13-Feb-2020 | /5/D5 D5 | Korkus Hamal, Ester | vasp; 5.3.3; 18Dez12 (build Sep 16 2013 14:52:01) complex | Geometry optimization | DFT | - | -283.13401859; eV | |||
 | 13-Feb-2020 | /5/B5 B5 | Korkus Hamal, Ester | vasp; 5.3.3; 18Dez12 (build Sep 16 2013 14:52:01) complex | Geometry optimization | DFT | - | -278.96504371; eV | |||
 | 13-Feb-2020 | /5/C5 C5 | Korkus Hamal, Ester | vasp; 5.3.3; 18Dez12 (build Sep 16 2013 14:52:01) complex | Geometry optimization | DFT | - | -278.96504371; eV | |||
 | 13-Feb-2020 | /8/C8 C8 | Korkus Hamal, Ester | vasp; 5.3.3; 18Dez12 (build Sep 16 2013 14:52:01) complex | Geometry optimization | DFT | - | -288.42059459; eV | |||
 | 13-Feb-2020 | /8/D8 D8 | Korkus Hamal, Ester | vasp; 5.3.3; 18Dez12 (build Sep 16 2013 14:52:01) complex | Geometry optimization | DFT | - | -283.77755475; eV |
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