Browsing by Subject hafnium
Showing results 1 to 20 of 219
next >
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 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 | - | |||
 | 22-Dec-2021 | /BindingMode/Ti in_HOOH_Me | Garay Ruiz, Diego | ADF; 2016 | Single point | PBE | TZ2P | - | |||
 | 22-Dec-2021 | /BindingMode/Ti out_CmOOH_Me | Garay Ruiz, Diego | ADF; 2016 | Transition state | PBE | TZ2P | - | |||
 | 22-Dec-2021 | /BindingMode/Ti out_CmOOH_tBu | Garay Ruiz, Diego | ADF; 2016 | Single point | PBE | TZ2P | - | |||
 | 22-Dec-2021 | /BindingMode/Ti out_HOOH_Me | Garay Ruiz, Diego | ADF; 2016 | Single point | PBE | TZ2P | - | |||
 | 29-Jan-2024 | CH3OH | Garay Ruiz, Diego | ADF; 2016 | Geometry optimization | PBE | TZ2P | - | |||
| 29-Jan-2024 | Hf_Int0 | Garay Ruiz, Diego | ADF; | Single point | PBE | TZ2P | - |