Browsing by Author Garay Ruiz, Diego

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg18-Feb-2021/BenzylAlcohol Py_Add_ProdGaray Ruiz, DiegoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRwB97XD6-311G(D,P)-670.502606788; Eh
thumbnail.jpeg18-Feb-2021/BenzylAlcohol Reactive_ComplexGaray Ruiz, DiegoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRwB97XD6-311G(D,P)-670.406064381; Eh
thumbnail.jpeg18-Feb-2021/BenzylAlcohol tBuOHGaray Ruiz, DiegoGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRwB97XD6-311G(D,P)-233.680470864; Eh
thumbnail.jpeg18-Feb-2021/BenzylAlcohol TS_DecompGaray Ruiz, DiegoGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRwB97XD6-311G(D,P)-670.514969057; Eh
thumbnail.jpeg18-Feb-2021/BenzylAlcohol TS_Peroxo_BreakGaray Ruiz, DiegoGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRwB97XD6-311G(D,P)-670.361930770; Eh
thumbnail.jpeg18-Feb-2021/BenzylAlcohol TS_Py_AdditionGaray Ruiz, DiegoGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRwB97XD6-311G(D,P)-670.495638181; Eh
thumbnail.jpeg22-Dec-2021/BindingMode/Common Hf-OHGaray Ruiz, DiegoADF; 2016Single pointPBETZ2P-
thumbnail.jpeg22-Dec-2021/BindingMode/Common Hf-OR-tBuGaray Ruiz, DiegoADF; 2016Geometry optimizationPBETZ2P-
thumbnail.jpeg22-Dec-2021/BindingMode/Common HOHGaray Ruiz, DiegoADF; 2016Geometry optimizationPBETZ2P-
thumbnail.jpeg22-Dec-2021/BindingMode/Common HOOHGaray Ruiz, DiegoADF; 2016Geometry optimizationPBETZ2P-
thumbnail.jpeg22-Dec-2021/BindingMode/Common Ti-OHGaray Ruiz, DiegoADF; 2016Single pointPBETZ2P-
thumbnail.jpeg22-Dec-2021/BindingMode/Common Ti-OR-tBuGaray Ruiz, DiegoADF; 2016Geometry optimizationPBETZ2P-
thumbnail.jpeg22-Dec-2021/BindingMode/Hf in_CmOOH_MeGaray Ruiz, DiegoADF; 2016Transition statePBETZ2P-21.11129639; Eh
thumbnail.jpeg22-Dec-2021/BindingMode/Hf in_CmOOH_tBuGaray Ruiz, DiegoADF; 2016Transition statePBETZ2P-
thumbnail.jpeg22-Dec-2021/BindingMode/Hf in_HOOH_MeGaray Ruiz, DiegoADF; 2016Transition statePBETZ2P-
thumbnail.jpeg22-Dec-2021/BindingMode/Hf out_CmOOH_MeGaray Ruiz, DiegoADF; 2016Transition statePBETZ2P-
thumbnail.jpeg22-Dec-2021/BindingMode/Hf out_CmOOH_tBuGaray Ruiz, DiegoADF; 2016Transition statePBETZ2P-
thumbnail.jpeg22-Dec-2021/BindingMode/Hf out_HOOH_MeGaray Ruiz, DiegoADF; 2016Transition statePBETZ2P-
thumbnail.jpeg22-Dec-2021/BindingMode/Ti in_CmOOH_MeGaray Ruiz, DiegoADF; 2016Transition statePBETZ2P-21.05263522; Eh
thumbnail.jpeg22-Dec-2021/BindingMode/Ti in_CmOOH_tBuGaray Ruiz, DiegoADF; 2016Transition statePBETZ2P-