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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 19-Aug-2021 | epo2-Ru-Cl3 | Fako, Edvin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -2032.51022953; eV | |||
 | 2-Dec-2022 | /EPR-structures m-ZnZrOx-peroxide-EPR-silent | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -438.53604691; eV | |||
 | 2-Dec-2022 | /EPR-structures m-ZnZrOx-superoxide-H₂-EPR-active | Morales-Vidal, Jordi | vasp; 5.4.1; 05Feb16 (build Jul 31 2017 15:54:50) complex | Geometry optimization | DFT | - | -441.04445126; eV | |||
 | 2-Dec-2022 | /EPR-structures m-ZrO₂-1vac-EPR-active-HSE03 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Single point | DFT | - | -483.81829170; eV | |||
 | 2-Dec-2022 | /EPR-structures m-ZrO₂-1vac-EPR-active-PBE | Morales-Vidal, Jordi | vasp; 5.4.1; 05Feb16 (build Jul 31 2017 15:54:50) complex | Geometry optimization | DFT | - | -437.40312791; eV | |||
 | 2-Dec-2022 | /EPR-structures m-ZrO₂-1vac-EPR-silent-HSE03 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Single point | DFT | - | -483.72240149; eV | |||
 | 2-Dec-2022 | /EPR-structures m-ZrO₂-1vac-EPR-silent-PBE | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -443.14280433; eV | |||
 | 2-Dec-2022 | /EPR-structures m-ZrO₂-superoxide-H₂-EPR-active | Morales-Vidal, Jordi | vasp; 5.4.1; 05Feb16 (build Jul 31 2017 15:54:50) complex | Geometry optimization | DFT | - | -453.45769240; eV | |||
 | 12-Dec-2016 | /Er2 Er2 | González Fabra, Joan | ADF; 2013; 01 | Geometry optimization | DFT | TZP; DZP | -27.45690545; Eh | |||
 | 12-Dec-2016 | /ErCe ErCe | González Fabra, Joan | ADF; 2013; 01 | Geometry optimization | DFT | TZP; DZP | -27.59526922; Eh | |||
 | 4-Jan-2022 | ErCeEr | Garay Ruiz, Diego | ADF; 2019 | Geometry optimization | BP86 | TZP; DZP | - | |||
 | 4-Jan-2022 | ErErEr | Garay Ruiz, Diego | ADF; 2019 | Geometry optimization | BP86 | TZP; DZP | - | |||
 | 4-Jan-2022 | ErLaEr | Garay Ruiz, Diego | ADF; 2019 | Geometry optimization | BP86 | TZP; DZP | - | |||
 | 4-Jan-2022 | ErPrEr | Garay Ruiz, Diego | ADF; 2019 | Geometry optimization | BP86 | TZP; DZP | - | |||
 | 18-Feb-2021 | /Ethanol Carbonate | Garay Ruiz, Diego | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-311G(D,P) | -670.537063573; Eh | |||
 | 18-Feb-2021 | /Ethanol CO2 | Garay Ruiz, Diego | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-311G(D,P) | -188.572823557; Eh | |||
 | 18-Feb-2021 | /Ethanol Peroxyformate | Garay Ruiz, Diego | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-311G(D,P) | -422.137158494; Eh | |||
 | 18-Feb-2021 | /Ethanol Py | Garay Ruiz, Diego | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-311G(D,P) | -248.261679022; Eh | |||
 | 18-Feb-2021 | /Ethanol Py_Add_Prod | Garay Ruiz, Diego | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-311G(D,P) | -670.505074826; Eh | |||
 | 18-Feb-2021 | /Ethanol Reactive_Complex | Garay Ruiz, Diego | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-311G(D,P) | -670.407954634; Eh |