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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 21-Sep-2017 | Pd(111)_1FN1CO3FAL | Navarro-Ruiz, Javier | vasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complex | Geometry optimization | - | - | -627.51227416; eV | |||
 | 17-Jan-2019 | /L4 1a | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | 6-31+G* | -1408.91190830; Eh | |||
 | 17-Jan-2019 | /L4 1b | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31+G* | -1408.73894801; Eh | |||
 | 8-May-2017 | Ru-35214 | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Geometry optimization | - | - | -377.27422384; eV | |||
 | 8-May-2017 | Ru-31103 | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Geometry optimization | - | - | -354.02924580; eV | |||
 | 8-May-2017 | Ru-30202 | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Geometry optimization | - | - | -357.69253338; eV | |||
 | 20-Oct-2017 | /1V/TS-OV/Freq Freq-TS | González Fabra, Joan | ADF; 2016 | Single point TS | DFT | TZ2P | - | |||
 | 23-Oct-2017 | /Subs_Diol/Guess_TS Guess_TS | González Fabra, Joan | ADF; 2016 | Single point TS | DFT | TZ2P | - | |||
 | 22-Aug-2018 | /ads_sn2_Cu111 ch3oh | Li, Qiang | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -254.27115700; eV | |||
| 21-Sep-2017 | Pd(111)_4FAL | Navarro-Ruiz, Javier | vasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complex | Geometry optimization | - | - | -625.82779272; eV |
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