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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
22-Dec-2021 | /MainMechanism/Ti Int5-2 | Garay Ruiz, Diego | ADF; 2016 | Geometry optimization | PBE | TZ2P | -21.40748181; Eh | ||||
22-Dec-2021 | /MainMechanism/Hf TS3 | Garay Ruiz, Diego | ADF; 2016 | Transition state | PBE | TZ2P | -21.11129639; Eh | ||||
22-Dec-2021 | /MainMechanism/Hf Int2-2O | Garay Ruiz, Diego | ADF; 2016 | Geometry optimization | PBE | TZ2P | -21.36179729; Eh | ||||
22-Dec-2021 | /MainMechanism/Hf Int3-2S | Garay Ruiz, Diego | ADF; 2016 | Geometry optimization | PBE | TZ2P | -21.34580116; Eh | ||||
22-Dec-2021 | /MainMechanism/Hf TS3-out | Garay Ruiz, Diego | ADF; 2016 | Transition state | PBE | TZ2P | - | ||||
22-Dec-2021 | /MainMechanism/Ti Int3-2O | Garay Ruiz, Diego | ADF; 2016 | Geometry optimization | PBE | TZ2P | -21.30251041; Eh | ||||
22-Dec-2021 | /MainMechanism/Ti TS3-2O | Garay Ruiz, Diego | ADF; 2016 | Transition state | PBE | TZ2P | -21.27633627; Eh | ||||
22-Dec-2021 | /MainMechanism/Ti TS3-out | Garay Ruiz, Diego | ADF; 2016 | Transition state | PBE | TZ2P | - | ||||
22-Dec-2021 | /MainMechanism/Hf Int1 | Garay Ruiz, Diego | ADF; 2016 | Geometry optimization | PBE | TZ2P | -24.37372184; Eh | ||||
22-Dec-2021 | /MainMechanism/Hf Int2 | Garay Ruiz, Diego | ADF; 2016 | Geometry optimization | PBE | TZ2P | -19.48265528; Eh |
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- 219 DFT
- 219 hafnium
- 219 transition metal catalysis
- 148 molybdenum
- 148 niobium
- 148 Sulfoxidation
- 148 tantalum
- 148 Transition metals
- 148 tungsten
- 148 vanadium
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