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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 24-Jan-2020 | /opt/Ru/CH2Br2 tb | Garcia, Sergio Pablo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -337.78554612; eV | |||
 | 24-Jan-2020 | /opt/Ru/CHBr hcp | Garcia, Sergio Pablo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -331.94639731; eV | |||
 | 24-Jan-2020 | /opt/Ru/CH fcc | Garcia, Sergio Pablo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -330.03361583; eV | |||
 | 24-Jan-2020 | /opt/Ru/H fcc | Garcia, Sergio Pablo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -321.16230607; eV | |||
 | 24-Jul-2020 | Mo7O24_2H_BLYP | Petrus, Enric | ADF; 2019 | Geometry optimization | BLYP | TZP | -9.44280218; Eh | |||
 | 24-Jul-2020 | Mo8O26_2H_BLYP | Petrus, Enric | ADF; 2019 | Geometry optimization | BLYP | TZP | -10.02359307; Eh | |||
 | 24-Jul-2020 | Mo8O26_1H_BLYP | Petrus, Enric | ADF; 2019 | Geometry optimization | BLYP | TZP | -10.06558157; Eh | |||
 | 24-Jul-2020 | Mo7O24_1H_BLYP | Petrus, Enric | ADF; 2019 | Geometry optimization | BLYP | TZP | -9.45498228; Eh | |||
 | 24-Jul-2020 | Mo3O10_0H_BLYP | Petrus, Enric | ADF; 2019 | Geometry optimization | BLYP | TZP | -3.93151450; Eh | |||
 | 24-Jan-2020 | /opt/Ru/CH3Br hcp | Garcia, Sergio Pablo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -339.32558000; eV |
Results 16371-16380 of 103542 (Search time: 0.011 seconds).
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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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