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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 30-Aug-2018 | V | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UBP86 | 6-31g(d); sdd | -1114.53305168; Eh | |||
 | 22-Feb-2020 | V | García, Cristina | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-31G(D,P) GENECP | -3021.98855971; Eh | |||
 | 22-Feb-2020 | V_sp_basisset | García, Cristina | Gaussian; 09 | Single point Structure | RB3LYP | GENECP | -3022.8770152; Eh | |||
 | 22-Dec-2017 | vac-O3c_2xMo(V)_2x2 | Rellán, Marcos | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | - | - | -472.10047402; eV | |||
 | 22-Dec-2017 | vac-O3c_2xMo(V)_3x2 | Rellán, Marcos | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Geometry optimization | - | - | -713.15948222; eV | |||
 | 22-Dec-2017 | vac-O3c_2xMo(V)_3x3 | Rellán, Marcos | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | - | - | -1074.17185800; eV | |||
 | 22-Dec-2017 | vac-O3c_2xMo5_2x3 | Rellán, Marcos | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Geometry optimization | - | - | -713.10642456; eV | |||
 | 22-Dec-2017 | Vac-Ot_2xMo(V)-DOS | Rellán, Marcos | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Single point | - | - | -1072.95355319; eV | |||
 | 22-Dec-2017 | vac-Ot_2xMo(V)_2x2 | Rellán, Marcos | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | - | - | -473.99689699; eV | |||
 | 22-Dec-2017 | vac-Ot_2xMo(V)_2x3 | Rellán, Marcos | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Geometry optimization | - | - | -713.10642456; eV | |||
 | 22-Dec-2017 | vac-Ot_2xMo(V)_3x2 | Rellán, Marcos | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Geometry optimization | - | - | -714.88948272; eV | |||
 | 22-Dec-2017 | vac-Ot_2xMo(V)_3x3 | Rellán, Marcos | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Geometry optimization | - | - | -1076.11357370; eV | |||
 | 22-Dec-2017 | vac-Ot_Mo(IV)-DOS | Rellán, Marcos | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Single point | - | - | -1072.94702637; eV | |||
 | 22-Dec-2017 | vac-Ot_Mo(IV)_2x2 | Rellán, Marcos | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | - | - | -473.86434179; eV | |||
 | 22-Dec-2017 | vac-Ot_Mo(IV)_2x3 | Rellán, Marcos | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Geometry optimization | - | - | -714.72155856; eV | |||
 | 22-Dec-2017 | vac-Ot_Mo(IV)_3x2 | Rellán, Marcos | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Geometry optimization | - | - | -714.70217391; eV | |||
 | 22-Dec-2017 | vac-Ot_Mo(IV)_3x3 | Rellán, Marcos | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Geometry optimization | - | - | -1075.89268020; eV | |||
 | 22-Jun-2018 | /Vacancy_formation 2OHt_MoO3_x | Rellán, Marcos | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Geometry optimization | PBE+U | - | -1083.41291684; eV | |||
 | 22-Jun-2018 | /Vacancy_formation 2OHtt_MoO3 | Rellán, Marcos | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Geometry optimization | PBE+U | - | -1091.27880682; eV | |||
 | 22-Jun-2018 | /Vacancy_formation clean_surf | Rellán, Marcos | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Geometry optimization | PBE+U | - | -1083.65661917; eV |