Browsing by Subject Molybdenum Oxide
Showing results 21 to 40 of 63
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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 10-Jul-2017 | H6P2Mo18O-ObH | Rellán, Marcos | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-only | Geometry optimization | - | - | -640.10174401; eV | |||
 | 10-Jul-2017 | H6P2Mo18O62 | Rellán, Marcos | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-only | Geometry optimization | - | - | -630.92606504; eV | |||
 | 10-Jul-2017 | H6P2Mo18O62-OtH | Rellán, Marcos | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-only | Geometry optimization | - | - | -639.76703054; eV | |||
 | 10-Jul-2017 | Keggin-G_diss | Rellán, Marcos | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-only | Geometry optimization | - | - | -546.07955397; eV | |||
 | 10-Jul-2017 | Keggin-G_diss(no-O3H) | Rellán, Marcos | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-only | Geometry optimization | - | - | -539.64088070; eV | |||
 | 10-Jul-2017 | Keggin-G_diss(no-O4H) | Rellán, Marcos | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-only | Geometry optimization | - | - | -539.66443350; 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-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-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-M_diss | Rellán, Marcos | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-only | Geometry optimization | - | - | -546.09781304; eV | |||
 | 10-Jul-2017 | Keggin-M_diss(no-O3H) | Rellán, Marcos | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-only | Geometry optimization | - | - | -539.67010419; eV | |||
 | 10-Jul-2017 | Keggin-M_diss(no-O4H) | Rellán, Marcos | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-only | Geometry optimization | - | - | -539.53194678; 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 | 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-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 | Keggin-TS_asso | Rellán, Marcos | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-only | Improved Dimer Method | - | - | -545.59036880; eV | |||
 | 10-Jul-2017 | Keggin-TS_diss | Rellán, Marcos | vasp; 5.3.5; 31Mar14 (build May 07 2014 17:30:20) gamma-only | Improved Dimer Method | - | - | -545.51706252; eV | |||
 | 10-Jul-2017 | Keggin-TS_epim | Rellán, Marcos | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-only | Geometry optimization | - | - | -545.05219460; eV | |||
 | 10-Jul-2017 | Keggin-TS_epim(no-O3H) | Rellán, Marcos | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-only | Geometry optimization | - | - | -538.34522901; eV | |||
 | 10-Jul-2017 | Keggin-TS_epim(no-O4H) | Rellán, Marcos | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-only | Geometry optimization | - | - | -538.51914430; eV |