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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-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 | 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 | MoO3_vac-TS_epim | Rellán, Marcos | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex | Geometry optimization | - | - | -1214.69932845; 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 | 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-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 | MoO3_vac-Mdiss | Rellán, Marcos | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Geometry optimization | - | - | -1215.62188840; eV | |||
 | 16-Oct-2017 | Fe2O3_HSE03-13 | Hegner, Franziska Simone | vasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complex | Single point | - | - | -283.55862390; eV | |||
 | 10-Jul-2017 | MoO3_vac-TS_asso | Rellán, Marcos | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex | Geometry optimization | - | - | -1215.03722240; eV | |||
 | 10-Jul-2017 | MoO3_vac-TS_diss | Rellán, Marcos | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex | Geometry optimization | - | - | -1215.17307164; eV |
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