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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/Opening_ring Gcyc-diss | Rellán, Marcos | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-only | Geometry optimization | - | - | -546.38603948; eV | ||||
24-Oct-2017 | /Keggin_POM_catalyst/Gaussian_Benchmark Gdiss-BP86_TZP | Rellán, Marcos | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RBP86 | 6-311G* | -51770.8990113; Eh | ||||
24-Oct-2017 | /Keggin_POM_catalyst/Adsorption_assisted_by_a_water_molecule Gdiss-H2O | Rellán, Marcos | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-only | Geometry optimization | - | - | -560.73274307; eV | ||||
24-Oct-2017 | /Keggin_POM_catalyst/Opening_ring Mcyc-diss_ | Rellán, Marcos | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-only | Geometry optimization | - | - | -546.34617689; eV | ||||
24-Oct-2017 | /Keggin_POM_catalyst/Gaussian_Benchmark Mdiss_PBE_LANL2TZ | Rellán, Marcos | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RPBEPBE | 6-311G* | -4849.42857097; Eh | ||||
24-Oct-2017 | /Keggin_POM_catalyst/Explicit_water Mdiss_H2O-opt1 | Rellán, Marcos | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-only | Geometry optimization | - | - | -560.75668016; eV | ||||
24-Oct-2017 | /Keggin_POM_catalyst/Explicit_water Gdiss-2xH2O | Rellán, Marcos | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-only | Geometry optimization | - | - | -575.63228466; eV | ||||
24-Oct-2017 | /Keggin_POM_catalyst/Gaussian_Benchmark TSepim-BP86_LANL2TZ | Rellán, Marcos | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RPBEPBE | 6-311G* | -4849.39098259; Eh | ||||
24-Oct-2017 | /Keggin_POM_catalyst/Gaussian_Benchmark TSepim-PBE_LANL2TZ | Rellán, Marcos | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RPBEPBE | 6-311G* | -4849.39098259; Eh | ||||
24-Oct-2017 | /Keggin_POM_catalyst/Adsorption_assisted_by_a_water_molecule Gads-H2O | Rellán, Marcos | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-only | Geometry optimization | - | - | -561.26426695; eV |
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