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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 TSepim-BP86_TZP | Rellán, Marcos | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RBP86 | 6-311G* | -51770.8598705; 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/Gaussian_Benchmark Gdiss-BP86_TZP | Rellán, Marcos | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RBP86 | 6-311G* | -51770.8990113; Eh |
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