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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 21-Jun-2019 | /U_Nb/isodesmic_pair/UO2 UO2 | Petrus, Enric | ADF; 2016 | Geometry optimization | BP86 | TZP | - | |||
 | 21-Jun-2019 | /U_Nb/4_U/3iso 3iso | Petrus, Enric | ADF; 2016 | Geometry optimization | BP86 | TZP | - | |||
 | 21-Jun-2019 | /U_Nb/4_U/2iso 2iso | Petrus, Enric | ADF; 2016 | Geometry optimization | BP86 | TZP | - | |||
 | 21-Jun-2019 | /U_Nb/4_U/1iso 1iso | Petrus, Enric | ADF; 2016 | Geometry optimization | BP86 | TZP | - | |||
 | 21-Jun-2019 | /U_Nb/3_U/4iso 4iso | Petrus, Enric | ADF; 2016 | Geometry optimization | BP86 | TZP | - | |||
 | 21-Jun-2019 | /U_Nb/6_U 6_U | Petrus, Enric | ADF; 2016 | Geometry optimization | BP86 | TZP | - | |||
 | 21-Jun-2019 | /U_Nb/5_U 5_U | Petrus, Enric | ADF; 2016 | Geometry optimization | BP86 | TZP | - | |||
 | 24-Jan-2020 | /opt_freq/Ni/CH3 top2 | Garcia, Sergio Pablo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -204.03241660; eV | |||
 | 24-Jan-2020 | /opt_freq/Ni/CH top | Garcia, Sergio Pablo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -194.89317839; eV | |||
 | 10-Feb-2020 | CHO_on_Au_of_PbOdAu3p_111 | Chuong Nguyën, Huu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:36) complex | Geometry optimization | DFT | - | -156.96879508; eV |
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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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