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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 24-Oct-2017 | /Keggin_POM_catalyst/Explicit_water Mdiss_H2O-opt2 | Rellán, Marcos | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-only | Geometry optimization | - | - | -560.77382887; eV | |||
 | 24-Oct-2017 | /Keggin_POM_catalyst/Explicit_water Mdiss-2xH2O | Rellán, Marcos | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-only | Geometry optimization | - | - | -575.48449812; eV | |||
 | 24-Oct-2017 | /Keggin_POM_catalyst/Gaussian_Benchmark Gdiss-PBE_LANL2TZ | Rellán, Marcos | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RPBEPBE | 6-311G* | -4849.42706564; Eh | |||
 | 24-Oct-2017 | /Keggin_POM_catalyst/Gaussian_Benchmark Mdiss-BP86_TZP | Rellán, Marcos | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RBP86 | 6-311G* | -51770.8995212; Eh | |||
 | 24-Oct-2017 | /Keggin_POM_catalyst/Explicit_water TSepim_H2O-opt1 | Rellán, Marcos | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-only | Geometry optimization | - | - | -559.86491157; eV | |||
 | 24-Oct-2017 | /Keggin_POM_catalyst/Explicit_water Gdiss_H2O-op2 | Rellán, Marcos | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-only | Geometry optimization | - | - | -560.84205795; eV | |||
 | 24-Oct-2017 | /Keggin_POM_catalyst/Gaussian_Benchmark TSepim-PBE_TZP | Rellán, Marcos | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RPBEPBE | 6-311G* | -51756.6070112; Eh | |||
 | 24-Oct-2017 | /Keggin_POM_catalyst/Adsorption_assisted_by_a_water_molecule Mads-H2O | Rellán, Marcos | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-only | Geometry optimization | - | - | -561.35345911; eV | |||
 | 24-Oct-2017 | /Keggin_POM_catalyst/Gaussian_Benchmark Gdiss-PBE_TZP | Rellán, Marcos | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RPBEPBE | 6-311G* | -51756.6465836; Eh | |||
 | 24-Oct-2017 | /Keggin_POM_catalyst/Explicit_water Gdiss_H2O-opt1 | Rellán, Marcos | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-only | Geometry optimization | - | - | -560.77271314; eV |
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