Browsing by Author Prslja, Paulina
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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 22-Jun-2021 | /CoPc-MWCNT co2 | Prslja, Paulina | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1945.42641488; eV | |||
 | 22-Jun-2021 | /CoPc-MWCNT cooh | Prslja, Paulina | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1949.86670600; eV | |||
 | 22-Jun-2021 | /CoPc-MWCNT och2 | Prslja, Paulina | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1945.78482912; eV | |||
 | 22-Jun-2021 | /CoPc-MWCNT och3 | Prslja, Paulina | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1949.29486426; eV | |||
 | 22-Jun-2021 | /CoTPP_MWCNT c | Prslja, Paulina | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -2045.56801944; eV | |||
 | 22-Jun-2021 | /CoTPP_MWCNT ch | Prslja, Paulina | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -2049.27516847; eV | |||
 | 22-Jun-2021 | /CoTPP_MWCNT ch2 | Prslja, Paulina | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -2054.82410313; eV | |||
 | 22-Jun-2021 | /CoTPP_MWCNT ch2oh | Prslja, Paulina | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -2067.15584888; eV | |||
 | 22-Jun-2021 | /CoTPP_MWCNT ch3 | Prslja, Paulina | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -2060.40754188; eV | |||
 | 22-Jun-2021 | /CoTPP_MWCNT ch3oh | Prslja, Paulina | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -2070.81630365; eV | |||
 | 22-Jun-2021 | /CoTPP_MWCNT cho | Prslja, Paulina | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -2059.71769125; eV | |||
 | 22-Jun-2021 | /CoTPP_MWCNT choh | Prslja, Paulina | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -2062.10167944; eV | |||
 | 22-Jun-2021 | /CoTPP_MWCNT clean | Prslja, Paulina | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -2040.16306810; eV | |||
 | 22-Jun-2021 | /CoTPP_MWCNT co | Prslja, Paulina | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -2055.96402936; eV | |||
 | 22-Jun-2021 | /CoTPP_MWCNT co2 | Prslja, Paulina | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -2063.09007210; eV | |||
 | 22-Jun-2021 | /CoTPP_MWCNT coh | Prslja, Paulina | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -2057.87879929; eV | |||
 | 22-Jun-2021 | /CoTPP_MWCNT cooh | Prslja, Paulina | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -2067.03069447; eV | |||
 | 22-Jun-2021 | /CoTPP_MWCNT o | Prslja, Paulina | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -2045.26101664; eV | |||
 | 22-Jun-2021 | /CoTPP_MWCNT och2 | Prslja, Paulina | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -2062.99730722; eV | |||
 | 22-Jun-2021 | /CoTPP_MWCNT och3 | Prslja, Paulina | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -2066.46290087; eV |