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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 11-Feb-2022 | HNSi_s_v2 | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G(D,P) GEN | -1476.00324422; Eh | |||
 | 21-Jun-2019 | /OO_O/isodesmic_pair/nbo2 nbo2 | Petrus, Enric | ADF; 2016 | Geometry optimization | PBE | TZP | - | |||
 | 1-Aug-2023 | VO2-R(phonon) | Benzidi, Hind | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -47.66467940; eV | |||
 | 21-Jun-2019 | /OO_O/isodesmic_pair/nbo nbo | Petrus, Enric | ADF; 2016 | Geometry optimization | PBE | TZP | - | |||
 | 21-Jun-2019 | /OO_O/2_oxyls/1iso 1iso | Petrus, Enric | ADF; 2016 | Geometry optimization | PBE | TZP | - | |||
 | 21-Jun-2019 | /U_Nb/0_U 0_U | Petrus, Enric | ADF; 2016 | Geometry optimization | BP86 | TZP | - | |||
 | 21-Jun-2019 | /OO_O/3_oxyls/1iso 1iso | Petrus, Enric | ADF; 2016 | Geometry optimization | PBE | TZP | - | |||
 | 21-Jun-2019 | /OO_O/0_oxyls 0_oxyls | Petrus, Enric | ADF; 2016 | Geometry optimization | PBE | TZP | - | |||
 | 21-Jun-2019 | /OO_O/4_oxyls 4_oxyls | Petrus, Enric | ADF; 2016 | Geometry optimization | PBE | TZP | - | |||
 | 9-Jul-2019 | /EZ_substrate TS2t-3t_EZ | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RM062X | 6-311++G** GENECP | -720.1067848; Eh |
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Subject
- 10601 Heterogeneous catalysis
- 9523 Adsorption
- 9253 Transition metals
- 7049 Transition states
- 4273 Supramolecular chemistry
- 4255 Nanostructures
- 4232 Conformation analysis
- 4232 N-Oxides
- 4163 Electrochemical CO₂ reduction
- 3859 Copper
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