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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/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 | ||||
24-Jan-2020 | /opt_freq/Ni/CH3 hcp2 | Garcia, Sergio Pablo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -204.61338001; eV | ||||
24-Jan-2020 | /opt_freq/Pt/CBr fcc | Garcia, Sergio Pablo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -211.97073402; eV | ||||
24-Jan-2020 | /opt_freq/Pt/Br fcc | Garcia, Sergio Pablo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -202.91785185; eV | ||||
24-Jan-2020 | /opt_freq/Ni/CH fcc | Garcia, Sergio Pablo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -197.05147173; eV | ||||
24-Jan-2020 | /opt_freq/Pt/CH fcc | Garcia, Sergio Pablo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -213.60774661; eV | ||||
24-Jan-2020 | /opt_freq/Ni/CH3 fcc2 | Garcia, Sergio Pablo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -204.08367017; eV | ||||
24-Jan-2020 | /opt_freq/Ni/CHBr hcp | Garcia, Sergio Pablo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -198.75034770; eV | ||||
24-Jan-2020 | /opt_freq/Ni/H hcp | Garcia, Sergio Pablo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -188.18305452; 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