Browsing by Subject Mannose
Showing results 41 to 60 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 | Keggin-TS_epim-H3AsMo12O40 | Rellán, Marcos | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-only | Geometry optimization | - | - | -540.27161035; 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-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 | Mannose | Rellán, Marcos | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | - | - | -138.42498076; eV | |||
 | 10-Jul-2017 | Mannose_without_-O3H | Rellán, Marcos | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-only | Geometry optimization | - | - | -131.88594331; eV | |||
 | 10-Jul-2017 | Mannose_without_-O4H | Rellán, Marcos | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-only | Geometry optimization | - | - | -131.82796329; eV | |||
 | 10-Jul-2017 | MoO3(010) | Rellán, Marcos | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Geometry optimization | - | - | -1083.65661917; 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 | 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-ObH | Rellán, Marcos | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Geometry optimization | - | - | -1087.59597194; eV | |||
 | 10-Jul-2017 | MoO3-OtH | Rellán, Marcos | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Geometry optimization | - | - | -1087.30300814; 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-x(010) | Rellán, Marcos | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Geometry optimization | - | - | -1076.11357370; eV | |||
 | 10-Jul-2017 | MoO3-x_+_H | Rellán, Marcos | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Geometry optimization | - | - | -1079.82069748; 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 | MoO3_vac-G_diss | Rellán, Marcos | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Geometry optimization | - | - | -1215.57306676; 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-Mdiss | Rellán, Marcos | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Geometry optimization | - | - | -1215.62188840; eV |