Hydrodehalogenation
CC-BY-4.0
The original dataset source can be reviewed here
Please use this identifier to cite or link to this collection:doi:10.19061/iochem-bd-1-228
Please use this identifier to cite or link to this collection:doi:10.19061/iochem-bd-1-228
| Preview | Title | Author(s) | Program | Method(s) | Basis Set | Energy | Solv. | Vibr. |
|---|---|---|---|---|---|---|---|---|
 | /opt/intermediates/Ag/I hcp | Pablo-García, Sergio | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | DFT | - | -96.86116456; eV | ||
 | /opt/intermediates/Ag/I top | Pablo-García, Sergio | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | DFT | - | -96.54398599; eV | ||
 | /opt/intermediates/Co/CCl fcc | Pablo-García, Sergio | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | DFT | - | -257.27424441; eV | ||
 | /opt/intermediates/Co/CCl hcp | Pablo-García, Sergio | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | DFT | - | -257.45043015; eV | ||
 | /opt/intermediates/Co/CCl top | Pablo-García, Sergio | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | DFT | - | -255.99280526; eV | ||
 | /opt/intermediates/Co/CF fcc | Pablo-García, Sergio | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | DFT | - | -258.84622765; eV | ||
 | /opt/intermediates/Co/CF hcp | Pablo-García, Sergio | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | DFT | - | -259.03098552; eV | ||
 | /opt/intermediates/Co/CF top | Pablo-García, Sergio | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | DFT | - | -257.62621429; eV | ||
 | /opt/intermediates/Co/CH2Cl top | Pablo-García, Sergio | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | DFT | - | -264.61262062; eV | ||
 | /opt/intermediates/Co/CH2Cl2 lesser | Pablo-García, Sergio | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | DFT | - | -267.02330398; eV | ||
 | /opt/intermediates/Co/CH2F top | Pablo-García, Sergio | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | DFT | - | -265.88024569; eV | ||
 | /opt/intermediates/Co/CH2F2 lesser | Pablo-García, Sergio | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | DFT | - | -270.36957832; eV | ||
 | /opt/intermediates/Co/CH2I top | Pablo-García, Sergio | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | DFT | - | -263.97057903; eV | ||
 | /opt/intermediates/Co/CH2I2 lesser | Pablo-García, Sergio | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | DFT | - | -265.99395530; eV | ||
 | /opt/intermediates/Co/CH3Cl bri | Pablo-García, Sergio | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | DFT | - | -268.50129605; eV | ||
 | /opt/intermediates/Co/CH3Cl fcc | Pablo-García, Sergio | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | DFT | - | -268.38948745; eV | ||
 | /opt/intermediates/Co/CH3Cl hcp | Pablo-García, Sergio | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | DFT | - | -268.39051090; eV | ||
 | /opt/intermediates/Co/CH3Cl top | Pablo-García, Sergio | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | DFT | - | -268.57662506; eV | ||
 | /opt/intermediates/Co/CH3F bri | Pablo-García, Sergio | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | DFT | - | -269.94618160; eV | ||
 | /opt/intermediates/Co/CH3F fcc | Pablo-García, Sergio | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | DFT | - | -269.84536475; eV |
Collection's Items (Sorted by in order): 1 to 20 of 574
