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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/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/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/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/Gaussian_Benchmark Mdiss-BP86_LANL2TZ | Rellán, Marcos | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RPBEPBE | 6-311G* | -4849.42857097; Eh | ||||
24-Oct-2017 | /Keggin_POM_catalyst/Gaussian_Benchmark Gdiss-BP86_LANL2TZ | Rellán, Marcos | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RPBEPBE | 6-311G* | -4849.42706564; Eh | ||||
21-Oct-2016 | b5 | García Muelas, Rodrigo | Gaussian; 09; EM64L-G09RevA.02 | Single point Structure | RB3LYP | - | - | ||||
21-Oct-2016 | b4 | García Muelas, Rodrigo | Gaussian; 09; EM64L-G09RevA.02 | Single point Structure | RB3LYP | - | - | ||||
9-May-2016 | PdII_Cl2_O2 | Jover Modrego, Jesús | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization Minimum | RPBEPBE | 6-31+G*; SDD | -1198.50814293; Eh | ||||
9-May-2016 | TS_I | Jover Modrego, Jesús | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Structure | RPBEPBE | 6-31+G*; SDD | -1430.64820361; Eh |
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