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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)-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 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 frq-Cu(100)-3sqrt2xsqrt2-4CO-2T2B-67ML | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -585.59683613; 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)-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)-2x2-CO-B-25ML | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -71.73159575; eV | |||
 | 3-Feb-2021 | /CO-frequencies Cu(100)-3x3-CO-T-11ML | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -141.67055086; eV | |||
 | 3-Feb-2021 | /CO-frequencies frq-Cu(100)-c5sqrt2xsqrt2-6CO-2T4B-60ML | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Frequencies | DFT | - | -701.53719511; eV | |||
 | 3-Feb-2021 | /CO-frequencies Cu(100)-c5sqrt2xsqrt2-6CO-T-60ML | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -234.15943436; eV |
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