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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
4-Mar-2020 | /singlet_triplet_mechanism/3ts_u2o4_4py_wa 3ts_u2o4_4py_wa | Petrus, Enric | ADF; 2016 | Transition state | PBE | TZP | - | ||||
4-Mar-2020 | /singlet_triplet_mechanism/3ts_u2o4_4py 3ts_u2o4_4py | Petrus, Enric | ADF; 2016 | Transition state | PBE | TZP | - | ||||
4-Mar-2020 | /singlet_triplet_mechanism/1ts_h2 1ts_h2 | Petrus, Enric | ADF; 2016 | Transition state | PBE | TZP | - | ||||
22-Dec-2021 | /MainMechanism/Hf TS3 | Garay Ruiz, Diego | ADF; 2016 | Transition state | PBE | TZ2P | -21.11129639; Eh | ||||
22-Dec-2021 | /MainMechanism/Hf TS3-out | Garay Ruiz, Diego | ADF; 2016 | Transition state | PBE | TZ2P | - | ||||
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 TS3-2S | Garay Ruiz, Diego | ADF; 2016 | Transition state | PBE | TZ2P | -21.33867373; Eh | ||||
22-Dec-2021 | /MainMechanism/Hf TS1 | Garay Ruiz, Diego | ADF; 2016 | Transition state | PBE | TZ2P | -24.35122462; Eh | ||||
22-Dec-2021 | /MainMechanism/Hf TS3-2O | Garay Ruiz, Diego | ADF; 2016 | Transition state | PBE | TZ2P | -21.35024102; Eh |
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- 37 DFT
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- 37 titanium
- 37 transition metal catalysis
- 20 inner sphere
- 20 outer sphere
- 20 sulfoxidation
- 17 molybdenum
- 17 niobium
- 17 Sulfoxidation
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- 70 ADF
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- 70 PBE