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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
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-Dec-2017 | clean-surface_3x2 | Rellán, Marcos | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Geometry optimization | - | - | -722.49658703; eV | ||||
22-Dec-2017 | clean-surface_2x2 | Rellán, Marcos | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | - | - | -481.65963128; 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 | clen-surface_3x3 | Rellán, Marcos | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Geometry optimization | - | - | -1083.65661917; eV | ||||
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-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_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-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-Ot_2xMo(V)_3x2 | Rellán, Marcos | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Geometry optimization | - | - | -714.88948272; eV |
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