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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
3-Feb-2021 | /CO-frequencies frq-Cu(100)-5x2-8CO-6T2B-80ML | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -264.40851360; eV | ||||
3-Feb-2021 | /CO-frequencies frq-Cu(100)-5x2-8CO-2T6B-80ML | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -264.32591214; eV | ||||
3-Feb-2021 | /CO-frequencies frq-Cu(100)-4x2-6CO-2T4B-75ML | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -205.51430979; eV | ||||
3-Feb-2021 | /CO-frequencies frq-Cu(100)-4x2-6CO-4T2B-75ML | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -205.52273320; eV | ||||
3-Feb-2021 | /CO-frequencies frq-Cu(100)-5x2-8CO-4T4B-80ML | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -264.34145869; eV | ||||
2-Feb-2021 | Cu(100)-3sqrt2x3sqrt2-CObCOt-1 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -352.00987121; eV | ||||
2-Feb-2021 | Cu(100)-3sqrt2x3sqrt2-CObCOb-3 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -352.12266558; eV | ||||
2-Feb-2021 | Cu(100)-3sqrt2x3sqrt2-CObCOb-2 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -352.11985325; eV | ||||
23-Jan-2021 | /C-C-coupling Cu(100)-3sqrt2x3sqrt2-Clean | Dattila, Federico | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | DFT | - | -320.44132838; eV | ||||
2-Feb-2021 | Cu(100)-3sqrt2x3sqrt2-CObCOt-2 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -352.04463471; eV |
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