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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 Cu(100)-5x2-Clean | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -139.73893879; eV | ||||
3-Feb-2021 | /CO-frequencies Cu(100)-2sqrt2xsqrt2-2CO-B-50ML | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -87.55431207; eV | ||||
3-Feb-2021 | /CO-frequencies Cu(100)-5x2-8CO-2T6B-80ML | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -264.81236662; eV | ||||
3-Feb-2021 | /CO-frequencies frq-Cu(100)-2x2-CO-T-25ML | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -286.05126803; eV | ||||
3-Feb-2021 | /CO-frequencies Cu(100)-3x3-Clean | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -125.91867244; eV | ||||
3-Feb-2021 | /CO-frequencies Cu(100)-3sqrt2xsqrt2-4CO-2T2B-67ML | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -146.71464708; eV | ||||
3-Feb-2021 | /CO-frequencies Cu(100)-5x2-8CO-4T4B-80ML | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -264.82808397; eV | ||||
3-Feb-2021 | /CO-frequencies frq-Cu(100)-2sqrt2xsqrt2-2CO-B-50ML | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -349.48235354; eV | ||||
3-Feb-2021 | /CO-frequencies frq-Cu(100)-3x3-CO-B-11ML | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -565.34450690; eV | ||||
3-Feb-2021 | /CO-frequencies Cu(100)-3x3-CO-B-11ML | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -141.70560177; eV |
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