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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 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 | |||
 | 18-Feb-2021 | /Ethanol tBuOH | Garay Ruiz, Diego | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-311G(D,P) | -233.681986275; Eh | |||
 | 18-Feb-2021 | /Ethanol TS_Decomp | Garay Ruiz, Diego | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | 6-311G(D,P) | -670.518045459; Eh | |||
 | 18-Feb-2021 | /Ethanol TS_Peroxo_Break | Garay Ruiz, Diego | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | 6-311G(D,P) | -670.366176065; Eh | |||
 | 18-Feb-2021 | /Ethanol TS_Py_Addition | Garay Ruiz, Diego | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | 6-311G(D,P) | -670.499339255; Eh | |||
 | 2-Aug-2022 | ethylene_dcm | Díaz-Ruiz, Marina | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | CC-PVTZ GEN | -78.6261029; Eh | |||
 | 2-Aug-2022 | ethylene_toluene | Díaz-Ruiz, Marina | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | CC-PVTZ GEN | -78.6251228; Eh | |||
 | 9-Oct-2017 | ethylenediamine-on-Au(100)_ | Shahrokhi, Masoud | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Geometry optimization | - | - | -314.10077393; eV | |||
 | 9-Oct-2017 | ethylenediamine-on-Au(110) | Shahrokhi, Masoud | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Geometry optimization | - | - | -320.86208062; eV | |||
 | 9-Oct-2017 | ethylenediamine-on-Au(111) | Shahrokhi, Masoud | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Geometry optimization | - | - | -318.27991635; eV | |||
 | 1-Feb-2018 | EuOBr_bulk | López, Núria | vasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complex | Geometry optimization | - | - | -48.01463447; eV | |||
 | 1-Feb-2018 | EuOBr_surface | López, Núria | vasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complex | Geometry optimization | - | - | -378.46853794; eV | |||
 | 1-Mar-2022 | Excited_state | Daelman, Nathan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:36) complex | Single point | DFT | - | -856.57396172; eV | |||
 | 22-Jul-2018 | /ExcitedState/10S_State 10S_State | Petrus, Enric | ADF; 2016 | Geometry optimization | DFT | TZP | - | |||
 | 22-Jul-2018 | /ExcitedState/1T_State 1T_State | Petrus, Enric | ADF; 2016 | Geometry optimization | DFT | TZP | -3.84886214; Eh | |||
 | 22-Jul-2018 | /ExcitedState/2S_State 2S_State | Petrus, Enric | ADF; 2016 | Geometry optimization | DFT | TZP | - | |||
 | 22-Jul-2018 | /ExcitedState/5S_State 5S_State | Petrus, Enric | ADF; 2016 | Geometry optimization | DFT | TZP | - | |||
 | 22-Jul-2018 | /ExcitedState/6S_State 6S_State | Petrus, Enric | ADF; 2016 | Geometry optimization | DFT | TZP | - | |||
 | 22-Jul-2018 | /ExcitedState/FrankCondon FrankCondon | Petrus, Enric | ADF; 2016 | Single point | DFT | TZP | - |