Browsing by Author Garay Ruiz, Diego
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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
18-Feb-2021 | /BenzylAlcohol Py_Add_Prod | Garay Ruiz, Diego | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-311G(D,P) | -670.502606788; Eh | ||||
18-Feb-2021 | /BenzylAlcohol Reactive_Complex | Garay Ruiz, Diego | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-311G(D,P) | -670.406064381; Eh | ||||
18-Feb-2021 | /BenzylAlcohol tBuOH | Garay Ruiz, Diego | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-311G(D,P) | -233.680470864; Eh | ||||
18-Feb-2021 | /BenzylAlcohol TS_Decomp | Garay Ruiz, Diego | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | 6-311G(D,P) | -670.514969057; Eh | ||||
18-Feb-2021 | /BenzylAlcohol TS_Peroxo_Break | Garay Ruiz, Diego | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | 6-311G(D,P) | -670.361930770; Eh | ||||
18-Feb-2021 | /BenzylAlcohol TS_Py_Addition | Garay Ruiz, Diego | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | 6-311G(D,P) | -670.495638181; Eh | ||||
22-Dec-2021 | /BindingMode/Common Hf-OH | Garay Ruiz, Diego | ADF; 2016 | Single point | PBE | TZ2P | - | ||||
22-Dec-2021 | /BindingMode/Common Hf-OR-tBu | Garay Ruiz, Diego | ADF; 2016 | Geometry optimization | PBE | TZ2P | - | ||||
22-Dec-2021 | /BindingMode/Common HOH | Garay Ruiz, Diego | ADF; 2016 | Geometry optimization | PBE | TZ2P | - | ||||
22-Dec-2021 | /BindingMode/Common HOOH | Garay Ruiz, Diego | ADF; 2016 | Geometry optimization | PBE | TZ2P | - | ||||
22-Dec-2021 | /BindingMode/Common Ti-OH | Garay Ruiz, Diego | ADF; 2016 | Single point | PBE | TZ2P | - | ||||
22-Dec-2021 | /BindingMode/Common Ti-OR-tBu | Garay Ruiz, Diego | ADF; 2016 | Geometry optimization | PBE | TZ2P | - | ||||
22-Dec-2021 | /BindingMode/Hf in_CmOOH_Me | Garay Ruiz, Diego | ADF; 2016 | Transition state | PBE | TZ2P | -21.11129639; Eh | ||||
22-Dec-2021 | /BindingMode/Hf in_CmOOH_tBu | Garay Ruiz, Diego | ADF; 2016 | Transition state | PBE | TZ2P | - | ||||
22-Dec-2021 | /BindingMode/Hf in_HOOH_Me | Garay Ruiz, Diego | ADF; 2016 | Transition state | PBE | TZ2P | - | ||||
22-Dec-2021 | /BindingMode/Hf out_CmOOH_Me | Garay Ruiz, Diego | ADF; 2016 | Transition state | PBE | TZ2P | - | ||||
22-Dec-2021 | /BindingMode/Hf out_CmOOH_tBu | Garay Ruiz, Diego | ADF; 2016 | Transition state | PBE | TZ2P | - | ||||
22-Dec-2021 | /BindingMode/Hf out_HOOH_Me | Garay Ruiz, Diego | ADF; 2016 | Transition state | PBE | TZ2P | - | ||||
22-Dec-2021 | /BindingMode/Ti in_CmOOH_Me | Garay Ruiz, Diego | ADF; 2016 | Transition state | PBE | TZ2P | -21.05263522; Eh | ||||
22-Dec-2021 | /BindingMode/Ti in_CmOOH_tBu | Garay Ruiz, Diego | ADF; 2016 | Transition state | PBE | TZ2P | - |