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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
17-May-2021 | /CO-frequencies frq-Cu(100)-H-hollow-100ML | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -21.28625262; eV | ||||
17-May-2021 | /CO-frequencies frq-Cu(100)-H-top-06ML | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -323.48615686; eV | ||||
17-May-2021 | /CO-frequencies frq-Cu(100)-H-top-100ML | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -20.55138762; eV | ||||
17-May-2021 | /CO-frequencies frq-Cu(100)-H2O-bridge-06ML | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -334.78471856; eV | ||||
17-May-2021 | /CO-frequencies frq-Cu(100)-H2O-hollow-06ML | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -334.88635738; eV | ||||
17-May-2021 | /CO-frequencies frq-Cu(100)-H2O-top-06ML | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -335.01023970; eV | ||||
17-May-2021 | /CO-frequencies frq-Cu(100)-OH-bridge-06ML | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -331.39229446; eV | ||||
17-May-2021 | /CO-frequencies frq-Cu(100)-OH-top-06ML | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -331.55411995; eV | ||||
6-Nov-2023 | /Co/adsorption/CH atop | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -491.00845183; eV | ||||
6-Nov-2023 | /Co/adsorption/CH bridge | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -493.14611230; eV | ||||
6-Nov-2023 | /Co/adsorption/CH hollow | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -493.14711523; eV | ||||
6-Nov-2023 | /Co/adsorption/CH2 atop | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -495.30872173; eV | ||||
6-Nov-2023 | /Co/adsorption/CH2 bridge | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -496.41784071; eV | ||||
6-Nov-2023 | /Co/adsorption/CH2 hollow | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -496.37642450; eV | ||||
6-Nov-2023 | /Co/adsorption/CH2CH2 hollow | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -513.13111836; eV | ||||
6-Nov-2023 | /Co/adsorption/CH2CO atop | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -512.94221720; eV | ||||
6-Nov-2023 | /Co/adsorption/CH2CO bridge | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -512.94318043; eV | ||||
6-Nov-2023 | /Co/adsorption/CH2CO hollow | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -512.49551334; eV | ||||
6-Nov-2023 | /Co/adsorption/CHCH2 3 | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -509.17629825; eV | ||||
6-Nov-2023 | /Co/adsorption/CHCH2 atop | Seemakurthi, Ranga Rohit | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -509.13216117; eV |