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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 28-Feb-2022 | /Mo2O2Se6/Mo2O2Se6_0e/1H/Mo2O2Se6_0e_H_siteO_A Mo2O2Se6_0e_H_siteO_A | Masaityté, Liudvika | ADF; 2017 | Geometry optimization | PBE | TZ2P | -2.48207917; Eh | |||
| 28-Feb-2022 | /Mo2O2Se6/Mo2O2Se6_0e/0H 0H | Masaityté, Liudvika | ADF; 2017 | Geometry optimization | PBE | TZ2P | - | |||
 | 30-Nov-2022 | /Oxygen-vacancies/x-ZnZrOx-slab/m-ZnZrOx-2vac/Zn-surf-m-ZnZrOx-2vac m3b-m-ZnZrOx-vac2-ss-7 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -423.09468020; eV | |||
 | 30-Nov-2022 | /Oxygen-vacancies/x-ZnZrOx-slab/m-ZnZrOx-2vac/Zn-surf-m-ZnZrOx-2vac m3b-m-ZnZrOx-vac2-ss-8 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -422.45287770; eV | |||
 | 30-Nov-2022 | /Oxygen-vacancies/x-ZnZrOx-slab/m-ZnZrOx-2vac/Zn-surf-m-ZnZrOx-2vac m3b-m-ZnZrOx-vac2-s-9 | Morales-Vidal, Jordi | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -422.12800496; eV | |||
 | 9-Dec-2021 | ch3cooch3-seh-ts_6311+Gd_ch2cl2 | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RB3LYP | 6-311+G(D) | -2670.73049188; Eh | |||
 | 9-Dec-2021 | ch3cooch3-sch3-ts_6311+Gd_ch2cl2 | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RB3LYP | 6-311+G(D) | -706.706418884; Eh | |||
 | 9-Dec-2021 | ch3cooh-hcooo-ts_6311+Gd_ch2cl2 | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RB3LYP | 6-311+G(D) | -493.611075975; Eh | |||
 | 9-Dec-2021 | ch3nh3-nch33-ts_6311+Gd_ch2cl2 | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization TS | RB3LYP | 6-311+G(D) | -270.850906953; Eh | |||
| 28-Feb-2022 | /Mo2O2Se6/Mo2O2Se6_2e/2H/Mo2O2Se6_2H_SHSH_diff_diff_BB2 Mo2O2Se6_2H_SHSH_diff_diff_BB2 | Masaityté, Liudvika | ADF; 2017 | Geometry optimization | PBE | TZ2P | - |
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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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