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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 24-Jul-2020 | Mo5O16_2H_B3LYP | Petrus, Enric | ADF; 2019 | Frequencies | B3LYP | TZP | - | |||
 | 24-Jul-2020 | Mo5O16_0H_B3LYP | Petrus, Enric | ADF; 2019 | Frequencies | B3LYP | TZP | - | |||
 | 24-Jul-2020 | Mo5O16_1H_B3LYP | Petrus, Enric | ADF; 2019 | Frequencies | B3LYP | TZP | - | |||
 | 24-Jan-2020 | /opt_freq/Pt/C top | Garcia, Sergio Pablo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -206.59378875; eV | |||
 | 24-Jul-2020 | Mo5O17_2H_B3LYP | Petrus, Enric | ADF; 2019 | Frequencies | B3LYP | TZP | - | |||
 | 24-Jul-2020 | Mo5O17_1H_B3LYP | Petrus, Enric | ADF; 2019 | Frequencies | B3LYP | TZP | - | |||
 | 24-Jul-2020 | Mo5O17_0H_B3LYP | Petrus, Enric | ADF; 2019 | Frequencies | B3LYP | TZP | - | |||
 | 24-Jul-2020 | Mo6O20_2H_B3LYP | Petrus, Enric | ADF; 2019 | Frequencies | B3LYP | TZP | - | |||
 | 24-Jul-2020 | Mo6O20_1H_B3LYP | Petrus, Enric | ADF; 2019 | Frequencies | B3LYP | TZP | - | |||
 | 24-Jul-2020 | Mo6O20_0H_B3LYP | Petrus, Enric | ADF; 2019 | Frequencies | B3LYP | TZP | - |
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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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