Browsing by Subject Epimerization
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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 10-Jul-2017 | Dawson-G_diss | Rellán, Marcos | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-only | Geometry optimization | - | - | -773.52467024; eV | |||
 | 10-Jul-2017 | Dawson-M_diss | Rellán, Marcos | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-only | Geometry optimization | - | - | -773.56549338; eV | |||
 | 10-Jul-2017 | Dawson-TS_asso | Rellán, Marcos | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-only | Improved Dimer Method | - | - | -773.15241280; eV | |||
 | 10-Jul-2017 | Dawson-TS_diss | Rellán, Marcos | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-only | Improved Dimer Method | - | - | -773.12346280; eV | |||
 | 10-Jul-2017 | Dawsson-TS_epim | Rellán, Marcos | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-only | Geometry optimization | - | - | -772.41761892; eV | |||
 | 10-Jul-2017 | Glucose | Rellán, Marcos | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | - | - | -138.32420357; eV | |||
 | 10-Jul-2017 | Glucose_without_-O3H | Rellán, Marcos | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-only | Geometry optimization | - | - | -131.86342534; eV | |||
 | 10-Jul-2017 | Glusoce_without_-O4H | Rellán, Marcos | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-only | Geometry optimization | - | - | -131.79753982; 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 | |||
 | 10-Jul-2017 | H3AsMo12O40-ObH | Rellán, Marcos | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-only | Geometry optimization | - | - | -407.88046987; eV | |||
 | 10-Jul-2017 | H3AsMo12O40-OtH | Rellán, Marcos | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-only | Geometry optimization | - | - | -407.15846824; eV | |||
 | 10-Jul-2017 | H3PMo12O40 | Rellán, Marcos | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-only | Geometry optimization | - | - | -408.31202956; eV | |||
 | 10-Jul-2017 | H3PMo12O40-ObH | Rellán, Marcos | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-only | Geometry optimization | - | - | -412.56370078; eV | |||
 | 10-Jul-2017 | H3PMo12O40-OtH | Rellán, Marcos | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-only | Geometry optimization | - | - | -411.88889670; 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 | H4GeMo12O40-ObH | Rellán, Marcos | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-only | Geometry optimization | - | - | -412.81443014; eV | |||
 | 10-Jul-2017 | H4GeMo12O40-OtH | Rellán, Marcos | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-only | Geometry optimization | - | - | -412.16783310; 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 | H4SiMo12O40-ObH | Rellán, Marcos | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-only | Geometry optimization | - | - | -417.03451396; eV | |||
 | 10-Jul-2017 | H4SiMo12O40-OtH | Rellán, Marcos | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-only | Geometry optimization | - | - | -416.43135943; eV |