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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
14-Feb-2022 | /intermediates-electric-field Cu(111)-6x6-2CuC2O4-2-E-p03 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -614.00379418; eV | ||||
14-Feb-2022 | /intermediates-electric-field Cu(111)-6x6-2CuCO3-1-E-00 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -613.17475093; eV | ||||
14-Feb-2022 | /intermediates-electric-field Cu(111)-6x6-2CuCO3-1-E-n01 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -613.27969474; eV | ||||
14-Feb-2022 | /intermediates-electric-field Cu(111)-6x6-2CuCO3-1-E-p01 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -613.17952366; eV | ||||
14-Feb-2022 | /intermediates-electric-field Cu(111)-6x6-2CuCO3-1-E-p02 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -613.30490655; eV | ||||
14-Feb-2022 | /intermediates-electric-field Cu(111)-6x6-2CuCO3-1-E-p03 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -613.56969361; eV | ||||
14-Feb-2022 | /intermediates-electric-field Cu(111)-6x6-2CuCO3-2-E-00 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -598.41327505; eV | ||||
14-Feb-2022 | /intermediates-electric-field Cu(111)-6x6-2CuCO3-2-E-n01 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -598.52050756; eV | ||||
14-Feb-2022 | /intermediates-electric-field Cu(111)-6x6-2CuCO3-2-E-n02 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -598.72790201; eV | ||||
14-Feb-2022 | /intermediates-electric-field Cu(111)-6x6-2CuCO3-2-E-n03 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -599.11105721; eV | ||||
14-Feb-2022 | /intermediates-electric-field Cu(111)-6x6-2CuCO3-2-E-p01 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -598.43130714; eV | ||||
14-Feb-2022 | /intermediates-electric-field Cu(111)-6x6-2CuCO3-2-E-p02 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -598.57448729; eV | ||||
14-Feb-2022 | /intermediates-electric-field Cu(111)-6x6-2CuCO3-2-E-p03 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -598.84300136; eV | ||||
14-Feb-2022 | /intermediates-electric-field Cu(111)-6x6-2H-E-00 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -521.66140809; eV | ||||
14-Feb-2022 | /intermediates-electric-field Cu(111)-6x6-2H-E-n01 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -521.71416843; eV | ||||
14-Feb-2022 | /intermediates-electric-field Cu(111)-6x6-2H-E-n02 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -521.87321382; eV | ||||
14-Feb-2022 | /intermediates-electric-field Cu(111)-6x6-2H-E-n03 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -522.13860754; eV | ||||
14-Feb-2022 | /intermediates-electric-field Cu(111)-6x6-2H-E-p01 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -521.71490184; eV | ||||
14-Feb-2022 | /intermediates-electric-field Cu(111)-6x6-2H-E-p02 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -521.87466234; eV | ||||
14-Feb-2022 | /intermediates-electric-field Cu(111)-6x6-2H-E-p03 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -522.14073732; eV |