Browsing by Author Fako, Edvin
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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
18-Sep-2019 | acetylene | Fako, Edvin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Geometry optimization | DFT | - | -22.94661632; eV | ||||
16-May-2018 | ADS_a4_ac | Fako, Edvin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | PBE | - | -2010.07583620; eV | ||||
16-May-2018 | ADS_a4_alpha-ol | Fako, Edvin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | PBE | - | -2068.16672082; eV | ||||
16-May-2018 | ADS_a4_gamma-ol | Fako, Edvin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | PBE | - | -2066.60666335; eV | ||||
16-May-2018 | ADS_a4_hex | Fako, Edvin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | PBE | - | -2076.76685320; eV | ||||
16-May-2018 | ADS_a6_ac | Fako, Edvin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | PBE | - | -2006.98295175; eV | ||||
16-May-2018 | ADS_a6_alpha-ol | Fako, Edvin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | PBE | - | -2063.69973638; eV | ||||
16-May-2018 | ADS_a6_gamma-ol | Fako, Edvin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | PBE | - | -2063.55402786; eV | ||||
16-May-2018 | ADS_a6_hex | Fako, Edvin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | PBE | - | -2073.76543495; eV | ||||
16-May-2018 | ADS_b1_ac | Fako, Edvin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | PBE | - | -2019.61478942; eV | ||||
16-May-2018 | ADS_b1_alpha-ol | Fako, Edvin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | PBE | - | -2076.56011054; eV | ||||
16-May-2018 | ADS_b1_gamma-ol | Fako, Edvin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | PBE | - | -2076.33395063; eV | ||||
16-May-2018 | ADS_b1_hex | Fako, Edvin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | PBE | - | -2086.51038884; eV | ||||
18-Sep-2019 | ads_din3-clean-ac | Fako, Edvin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -2013.92104328; eV | ||||
18-Sep-2019 | ads_din3-Pt-ac | Fako, Edvin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -2020.84047940; eV | ||||
18-Sep-2019 | ads_din3-PtCl-ac | Fako, Edvin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -2024.35892172; eV | ||||
18-Sep-2019 | ads_din4-clean-ac | Fako, Edvin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -2003.40635422; eV | ||||
18-Sep-2019 | ads_din4-Pt-ac | Fako, Edvin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -2011.96011979; eV | ||||
18-Sep-2019 | ads_din4-PtCl-ac | Fako, Edvin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -2013.72304015; eV | ||||
18-Sep-2019 | ads_epo-clean-ac | Fako, Edvin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -2034.01383212; eV |