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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 18-Feb-2021 | /2_butanol TS_Peroxo_Break | Garay Ruiz, Diego | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | 6-311G(D,P) | -670.364210792; Eh | |||
 | 18-Feb-2021 | /2_butanol Py | Garay Ruiz, Diego | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-311G(D,P) | -248.261348984; Eh | |||
 | 27-Jul-2021 | V03O10_2H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -4.52620409; Eh | |||
| 27-Jul-2021 | V03O09_2H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -3.97406848; Eh | |||
| 27-Jul-2021 | V03O10_1H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -4.50032053; Eh | |||
| 27-Jul-2021 | V03O10_0H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -4.47038113; Eh | |||
| 27-Jul-2021 | V05O14_0H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -6.10054227; Eh | |||
| 27-Jul-2021 | V01O5_5H | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | -2.36305573; Eh | |||
 | 18-Feb-2021 | /2_butanol Py_Add_Prod | Garay Ruiz, Diego | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-311G(D,P) | -670.504254158; Eh | |||
 | 18-Feb-2021 | /2_butanol TS_Py_Addition | Garay Ruiz, Diego | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | 6-311G(D,P) | -670.497639823; Eh |
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Subject
- 13599 Heterogeneous catalysis
- 12448 Adsorption
- 12178 Transition metals
- 7049 Transition states
- 4273 Supramolecular chemistry
- 4255 Nanostructures
- 4250 Electrochemical CO₂ reduction
- 4232 Conformation analysis
- 4232 N-Oxides
- 3932 Copper
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