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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
10-Jul-2017 | MoO3_vac-Mdiss | Rellán, Marcos | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Geometry optimization | - | - | -1215.62188840; eV | ||||
10-Jul-2017 | MoO3_vac-M_ads | Rellán, Marcos | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Geometry optimization | - | - | -1215.86600401; eV | ||||
10-Jul-2017 | MoO3_vac-G_ads | Rellán, Marcos | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Geometry optimization | - | - | -1215.73107348; eV | ||||
10-Jul-2017 | Keggin-G_diss-H4SiMo12O40 | Rellán, Marcos | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-only | Geometry optimization | - | - | -550.46694799; eV | ||||
10-Jul-2017 | Keggin-G_diss-H3AsMo12O40 | Rellán, Marcos | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-only | Geometry optimization | - | - | -541.31070610; eV | ||||
10-Jul-2017 | Keggin-M_diss-H3AsMo12O40 | Rellán, Marcos | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-only | Geometry optimization | - | - | -541.33942692; eV | ||||
10-Jul-2017 | MoO3-TS_asso | Rellán, Marcos | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Improved Dimer Method | - | - | -1220.90999354; eV | ||||
10-Jul-2017 | MoO3-TS_diss | Rellán, Marcos | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Improved Dimer Method | - | - | -1220.74620377; eV | ||||
10-Jul-2017 | MoO3-TS_epim | Rellán, Marcos | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex | Geometry optimization | - | - | -1220.84770208; eV | ||||
10-Jul-2017 | MoO3-M_diss | Rellán, Marcos | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | - | - | -1221.85015825; eV |
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