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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 24-Jul-2020 | Mo1O4_2H_B3LYP | Petrus, Enric | ADF; 2019 | Frequencies | B3LYP | TZP | - | |||
 | 24-Jul-2020 | Mo1O4_1H_B3LYP | Petrus, Enric | ADF; 2019 | Frequencies | B3LYP | TZP | - | |||
 | 24-Jul-2020 | Mo1O4_0H_B3LYP | Petrus, Enric | ADF; 2019 | Frequencies | B3LYP | TZP | - | |||
 | 24-Jul-2020 | Mo2O7_0H_B3LYP | Petrus, Enric | ADF; 2019 | Frequencies | B3LYP | TZP | - | |||
 | 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 |
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Subject
- 228 Vibrational spectroscopy
- 210 Alkenes
- 210 Alkynes
- 210 Hydrogenation
- 210 Nickel
- 207 C₂ products
- 207 Surface strain
- 130 Ruthenium
- 100 DFT
- 70 gamma-valerolactone
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