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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-M_diss | Rellán, Marcos | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | - | - | -1221.85015825; eV | |||
 | 10-Jul-2017 | MoO3-G_diss | Rellán, Marcos | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Geometry optimization | - | - | -1221.80930206; eV | |||
 | 10-Jul-2017 | Keggin-TS_epim-H4GeMo12O40 | Rellán, Marcos | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-only | Geometry optimization | - | - | -545.09498260; eV | |||
 | 10-Jul-2017 | Keggin-G_diss-H4GeMo12O40 | Rellán, Marcos | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-only | Geometry optimization | - | - | -546.19134510; eV | |||
 | 10-Jul-2017 | Keggin-M_diss-H4GeMo12O40 | Rellán, Marcos | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-only | Geometry optimization | - | - | -546.25081412; eV | |||
 | 10-Jul-2017 | Keggin-TS_epim-H4SiMo12O40 | Rellán, Marcos | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-only | Geometry optimization | - | - | -549.40600571; eV | |||
 | 10-Jul-2017 | Keggin-M_diss-H4SiMo12O40 | Rellán, Marcos | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-only | Geometry optimization | - | - | -550.53083802; eV | |||
 | 10-Jul-2017 | H4SiMo12O40 | Rellán, Marcos | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-only | Geometry optimization | - | - | -412.78793152; eV | |||
 | 10-Jul-2017 | H4GeMo12O40 | Rellán, Marcos | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-only | Geometry optimization | - | - | -408.53470996; eV | |||
 | 10-Jul-2017 | H3AsMo12O40 | Rellán, Marcos | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-only | Geometry optimization | - | - | -403.57796998; eV |
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