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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 | |||
 | 27-Mar-2017 | Mo7O24_red_opt | Melgar, Dolores | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization Structure | RBP86 | - | -2281.38519234; Eh | |||
 | 27-Mar-2017 | Mo7O24_red_raman | Melgar, Dolores | Gaussian; 09; EM64L-G09RevA.02 | Single point Structure | RBP86 | - | -2281.38519234; Eh | |||
 | 24-Feb-2020 | /SupportingStructures/Benchmark/bp86 TS2W | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RBP86 | 6-31+G(D,P) | -635.881560308; Eh | |||
 | 24-Feb-2020 | /SupportingStructures/Benchmark/bp86 Benzanaldehyde | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RBP86 | 6-31+G(D,P) | -345.612329564; Eh | |||
 | 24-Feb-2020 | /SupportingStructures/Benchmark/bp86 NButylamine | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RBP86 | 6-31+G(D,P) | -213.832127461; Eh | |||
 | 24-Feb-2020 | /SupportingStructures/Benchmark/bp86 TS2N | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RBP86 | 6-31+G(D,P) | -773.268573137; Eh | |||
 | 24-Feb-2020 | /SupportingStructures/Benchmark/bp86 Hemiaminal | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RBP86 | 6-31+G(D,P) | -559.454204421; Eh |
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