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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_freq/Cu/CH2 fcc | Garcia, Sergio Pablo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -150.09832336; eV | ||||
24-Jan-2020 | /opt_freq/Cu/CBr hcp | Garcia, Sergio Pablo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -144.53400354; eV | ||||
24-Jan-2020 | /opt_freq/Ag/CBr top | Garcia, Sergio Pablo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -107.50381329; eV | ||||
24-Jan-2020 | /opt_freq/Ag/Br fcc | Garcia, Sergio Pablo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -103.19209505; eV | ||||
24-Jan-2020 | /opt_freq/Cu/Br top | Garcia, Sergio Pablo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -137.19915948; eV | ||||
24-Jan-2020 | /opt_freq/Co/C hcp | Garcia, Sergio Pablo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -250.45080096; eV | ||||
24-Jan-2020 | /opt_freq/Co/CH3Br top2 | Garcia, Sergio Pablo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -267.87579088; eV | ||||
24-Jan-2020 | /opt_freq/Co/CH2 hcp | Garcia, Sergio Pablo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -261.75359229; eV | ||||
24-Jan-2020 | /opt_freq/Ru/CH2 fcc | Garcia, Sergio Pablo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -310.84431215; eV | ||||
24-Jan-2020 | /opt_freq/Cu/CH top | Garcia, Sergio Pablo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -144.44711815; eV |
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- 647 1-propanol
- 647 automated generation
- 647 propylene
- 270 Palladium
- 270 Platinum
- 246 Heterogeneous catalysis
- 243 C-C coupling
- 243 Copper
- 243 Electrochemical CO₂ reduction
- 228 Raman spectroscopy
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- 2354 vasp