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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 5-Nov-2018 | _H-static_doplnek_1 | Fako, Edvin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -170.84514402; eV | |||
 | 5-Nov-2018 | _H-static_doplnek_2 | Fako, Edvin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -170.92184757; eV | |||
 | 5-Nov-2018 | _H-static_doplnek_5 | Fako, Edvin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -171.21139296; eV | |||
 | 11-Feb-2019 | h-terc-ol | Fako, Edvin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Geometry optimization | DFT | - | -88.37941829; eV | |||
 | 5-Nov-2018 | _H1_b | Fako, Edvin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -167.53614257; eV | |||
 | 5-Nov-2018 | _H1_h | Fako, Edvin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -164.46215850; eV | |||
 | 5-Nov-2018 | _H1_t | Fako, Edvin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -168.59202894; eV | |||
 | 20-Feb-2018 | H2 | Ortuño, Manuel | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-only | Geometry optimization | - | - | -6.76670032; eV | |||
 | 13-Dec-2021 | H2 | Chuong Nguyën, Huu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:36) complex | Geometry optimization | DFT | - | -6.76717764; eV | |||
 | 7-Jun-2022 | H2 | Ruiz, Andrea | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -6.76713711; eV | |||
 | 1-Dec-2017 | H2-Pd(111) | Shahrokhi, Masoud | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | - | - | -150.14850874; eV | |||
 | 1-Dec-2017 | H2-Pd3S(202) | Shahrokhi, Masoud | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | - | - | -246.87329105; eV | |||
 | 16-May-2018 | H2_a6 | Fako, Edvin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | PBE | - | -1990.71118979; eV | |||
 | 20-Jul-2017 | /H2_activation 111_2xOH | Capdevila-Cortada, Marçal | vasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complex | Geometry optimization | - | - | -1104.20202704; eV | |||
 | 20-Jul-2017 | /H2_activation 111_adIn_2xOH | Capdevila-Cortada, Marçal | vasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complex | Geometry optimization | - | - | -1106.73826407; eV | |||
 | 20-Jul-2017 | /H2_activation 111_adIn_InH-OH | Capdevila-Cortada, Marçal | vasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complex | Geometry optimization | - | - | -1105.44752190; eV | |||
 | 20-Jul-2017 | /H2_activation 111_H2 | Capdevila-Cortada, Marçal | vasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complex | Geometry optimization | - | - | -1101.59571593; eV | |||
 | 20-Jul-2017 | /H2_activation 111_InH-OH | Capdevila-Cortada, Marçal | vasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complex | Geometry optimization | - | - | -1101.84560757; eV | |||
 | 20-Jul-2017 | /H2_activation 111_Ovac_2xOH | Capdevila-Cortada, Marçal | vasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complex | Geometry optimization | - | - | -1096.18440432; eV | |||
 | 20-Jul-2017 | /H2_activation 111_Ovac_H2 | Capdevila-Cortada, Marçal | vasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complex | Geometry optimization | - | - | -1094.78137870; eV |