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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-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(010) | Rellán, Marcos | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Geometry optimization | - | - | -1083.65661917; 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 | 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 | 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 | H4SiMo12O40-OtH | Rellán, Marcos | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-only | Geometry optimization | - | - | -416.43135943; 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 | 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 | 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 | H3PMo12O40 | Rellán, Marcos | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-only | Geometry optimization | - | - | -408.31202956; eV |
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