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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
28-Sep-2021 | /CO2-activation CO2-activation-3-electron-angle-130-degrees | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -26.19888624; eV | ||||
28-Sep-2021 | /CO2-activation CO2-activation-3-electron-angle-140-degrees | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -26.52376432; eV | ||||
28-Sep-2021 | /CO2-activation CO2-activation-3-electron-angle-150-degrees | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -26.67781095; eV | ||||
28-Sep-2021 | /CO2-activation CO2-activation-3-electron-angle-160-degrees | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -26.73423636; eV | ||||
28-Sep-2021 | /CO2-activation CO2-activation-3-electron-angle-170-degrees | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -26.74011021; eV | ||||
28-Sep-2021 | /CO2-activation CO2-activation-3-electron-angle-180-degrees | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -26.73806858; eV | ||||
28-Sep-2021 | /CO2-activation CO2-activation-Al-angle-120-degrees | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -22.67248293; eV | ||||
28-Sep-2021 | /CO2-activation CO2-activation-Al-angle-130-degrees | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -23.01126007; eV | ||||
28-Sep-2021 | /CO2-activation CO2-activation-Al-angle-140-degrees | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -23.10190183; eV | ||||
28-Sep-2021 | /CO2-activation CO2-activation-Al-angle-150-degrees | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -23.03102001; eV | ||||
28-Sep-2021 | /CO2-activation CO2-activation-Al-angle-160-degrees | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -22.86231530; eV | ||||
28-Sep-2021 | /CO2-activation CO2-activation-Al-angle-170-degrees | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -22.66040102; eV | ||||
28-Sep-2021 | /CO2-activation CO2-activation-Al-angle-180-degrees | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -22.57096388; eV | ||||
28-Sep-2021 | /CO2-activation CO2-activation-Ba-angle-120-degrees | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -21.64678440; eV | ||||
28-Sep-2021 | /CO2-activation CO2-activation-Ba-angle-130-degrees | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -22.23593107; eV | ||||
28-Sep-2021 | /CO2-activation CO2-activation-Ba-angle-140-degrees | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -22.60401916; eV | ||||
28-Sep-2021 | /CO2-activation CO2-activation-Ba-angle-150-degrees | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -22.82678016; eV | ||||
28-Sep-2021 | /CO2-activation CO2-activation-Ba-angle-160-degrees | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -22.95948113; eV | ||||
28-Sep-2021 | /CO2-activation CO2-activation-Ba-angle-170-degrees | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -23.03575637; eV | ||||
28-Sep-2021 | /CO2-activation CO2-activation-Ba-angle-180-degrees | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -23.06337873; eV |