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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 22-Dec-2021 | /BindingMode/Ti in_CmOOH_tBu | Garay Ruiz, Diego | ADF; 2016 | Transition state | PBE | TZ2P | - | |||
 | 22-Dec-2021 | /BindingMode/Common Hf-OH | Garay Ruiz, Diego | ADF; 2016 | Single point | PBE | TZ2P | - | |||
 | 22-Dec-2021 | /MainMechanism/Ti Int5 | Garay Ruiz, Diego | ADF; 2016 | Geometry optimization | PBE | TZ2P | -21.15225453; Eh | |||
 | 22-Dec-2021 | /MainMechanism/Ti TS3 | Garay Ruiz, Diego | ADF; 2016 | Transition state | PBE | TZ2P | -21.05263522; Eh | |||
 | 22-Dec-2021 | /LigandCoordination/Ti Int3-SOMe2 | Garay Ruiz, Diego | ADF; 2016 | Single point | PBE | TZ2P | - | |||
 | 22-Dec-2021 | /BindingMode/Hf out_HOOH_Me | Garay Ruiz, Diego | ADF; 2016 | Transition state | PBE | TZ2P | - | |||
 | 22-Dec-2021 | /LigandCoordination/Common MeOH | Garay Ruiz, Diego | ADF; 2016 | Geometry optimization | PBE | TZ2P | - | |||
 | 22-Dec-2021 | /MainMechanism/Common OSMe2 | Garay Ruiz, Diego | ADF; 2016 | Geometry optimization | PBE | TZ2P | - | |||
 | 22-Dec-2021 | /MainMechanism/Common SMe2 | Garay Ruiz, Diego | ADF; 2016 | Geometry optimization | PBE | TZ2P | - | |||
 | 22-Dec-2021 | /BindingMode/Ti in_CmOOH_Me | Garay Ruiz, Diego | ADF; 2016 | Transition state | PBE | TZ2P | -21.05263522; Eh |
Results 1221-1230 of 1546 (Search time: 0.003 seconds).