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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
8-May-2017 | Ru-0111 | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Frequencies | - | - | -328.29693644; eV | ||||
8-May-2017 | Cu-9-08 | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex | Frequencies | - | - | -150.25932538; eV | ||||
8-May-2017 | Cu-9-09 | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex | Frequencies | - | - | -149.78312997; eV | ||||
8-May-2017 | Cu-9-10 | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Frequencies | - | - | -146.84622433; eV | ||||
8-May-2017 | Ru-1001 | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Frequencies | - | - | -326.29260488; eV | ||||
23-Jul-2018 | /Isobutene/Pt/111/9H C4H8toC4H9T | Navarro-Ruiz, Javier; Cornu, Damien | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complex | Frequencies | DFT | - | -375.51045212; eV | ||||
23-Jul-2018 | /Isobutene/Pt/111/1H C4H9NT+HtoC4H10NT | Navarro-Ruiz, Javier; Cornu, Damien | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complex | Frequencies | DFT | - | -349.73119349; eV | ||||
23-Jul-2018 | /Isobutene/Pt/100/1H C4H8toC4H9T | Navarro-Ruiz, Javier; Cornu, Damien | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complex | Frequencies | DFT | - | -311.05672652; eV | ||||
23-Jul-2018 | /Isobutene/Pd/111/9H C4H8toC4H9T | Navarro-Ruiz, Javier; Cornu, Damien | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complex | Frequencies | DFT | - | -338.53560808; eV | ||||
23-Jul-2018 | /Isobutene/Pt/111/9H C4H9NTtoC4H10NT | Navarro-Ruiz, Javier; Cornu, Damien | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complex | Frequencies | DFT | - | -376.27924742; eV |
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- 270 Platinum
- 210 Alkenes
- 210 Alkynes
- 210 Hydrogenation
- 210 Nickel
- 60 Big data
- 60 Bronsted Evans Polanyi
- 60 copper
- 60 ethanol
- 60 ethylene glycol
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Method
- 210 DFT