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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
12-Mar-2021 | /C-C-coupling Cu(100)-3sqrt2x3sqrt2-NEB-COtCOt-1 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -351.96048493; eV | ||||
12-Mar-2021 | /C-C-coupling Cu(100)-3sqrt2x3sqrt2-NEB-COtCOt-2 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -352.01555108; eV | ||||
12-Mar-2021 | /C-C-coupling Cu(100)-3sqrt2x3sqrt2-NEB-COtCOt-3 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -351.96070415; eV | ||||
12-Mar-2021 | /electric-field Cu(100)-3sqrt2xsqrt2-Clean-el-0_20 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -83.98304532; eV | ||||
12-Mar-2021 | /electric-field Cu(100)-3sqrt2xsqrt2-Clean-el-0_40 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -84.09353969; eV | ||||
12-Mar-2021 | /electric-field Cu(100)-2sqrt2xsqrt2-Clean-el-0_60 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -56.10796959; eV | ||||
12-Mar-2021 | /electric-field Cu(100)-2sqrt2xsqrt2-Clean-el-0_40 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -55.98390951; eV | ||||
12-Mar-2021 | /electric-field Cu(100)-2x2-Clean-el-0_60 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -56.18709110; eV | ||||
12-Mar-2021 | /electric-field Cu(100)-2x2-Clean-el-0_20 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -55.98971288; eV | ||||
12-Mar-2021 | /electric-field Cu(100)-2x2-Clean-el-0_40 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -56.06344761; eV |
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