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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
24-Jan-2020 | /ts/Ag R7 | Garcia, Sergio Pablo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -101.71964150; eV | ||||
24-Jan-2020 | /opt_freq/Rh/CH3 fcc1 | Garcia, Sergio Pablo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -245.88360504; eV | ||||
24-Jan-2020 | /opt_freq/Ru/CH3 top2 | Garcia, Sergio Pablo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -314.51114894; eV | ||||
24-Jan-2020 | /opt_freq/Ru/CHBr hcp | Garcia, Sergio Pablo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -309.09556476; eV | ||||
24-Jan-2020 | /opt_freq/Ru/CH hcp | Garcia, Sergio Pablo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -307.62590020; eV | ||||
24-Jan-2020 | /ts/Ag R5 | Garcia, Sergio Pablo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -115.01632938; eV | ||||
24-Jan-2020 | /ts/Co R2 | Garcia, Sergio Pablo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -264.16825119; eV | ||||
24-Jan-2020 | /ts/Ag R1 | Garcia, Sergio Pablo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -113.42189700; eV | ||||
24-Jan-2020 | /ts/Cu R6 | Garcia, Sergio Pablo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -142.95464591; eV | ||||
24-Jan-2020 | /ts/Cu R7 | Garcia, Sergio Pablo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -137.98592388; eV |
Results 5871-5880 of 38295 (Search time: 0.009 seconds).
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Subject
- 4109 Electrochemical CO₂ reduction
- 3239 Carbon
- 3031 Pyridinic
- 3031 Pyrrolic
- 3021 Graphene
- 3021 Single Atom Catalyst
- 2971 Nitrogen
- 2449 Explicit solvation
- 2127 Hubbard
- 2051 Copper
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