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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
15-Feb-2022 | /intermediates-electric-field Cu(100)-6x6-H-E-p02 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -507.51235753; eV | ||||
15-Feb-2022 | /intermediates-electric-field Cu(100)-6x6-H-E-p03 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -507.78732253; eV | ||||
14-Feb-2022 | /intermediates-electric-field Cu(100)-6x6-HCO3-E-00 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -538.13165236; eV | ||||
14-Feb-2022 | /intermediates-electric-field Cu(100)-6x6-HCO3-E-n01 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -538.19324868; eV | ||||
14-Feb-2022 | /intermediates-electric-field Cu(100)-6x6-HCO3-E-n02 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -538.36794052; eV | ||||
14-Feb-2022 | /intermediates-electric-field Cu(100)-6x6-HCO3-E-n03 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -538.65586936; eV | ||||
14-Feb-2022 | /intermediates-electric-field Cu(100)-6x6-HCO3-E-p01 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -538.18307273; eV | ||||
14-Feb-2022 | /intermediates-electric-field Cu(100)-6x6-HCO3-E-p02 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -538.34746336; eV | ||||
14-Feb-2022 | /intermediates-electric-field Cu(100)-6x6-HCO3-E-p03 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -538.62484097; eV | ||||
15-Feb-2022 | /intermediates-electric-field Cu(100)-6x6-O-E-00 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -510.66656482; eV | ||||
15-Feb-2022 | /intermediates-electric-field Cu(100)-6x6-O-E-n01 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -510.71666807; eV | ||||
15-Feb-2022 | /intermediates-electric-field Cu(100)-6x6-O-E-n02 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -510.87727516; eV | ||||
15-Feb-2022 | /intermediates-electric-field Cu(100)-6x6-O-E-n03 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -511.14851166; eV | ||||
15-Feb-2022 | /intermediates-electric-field Cu(100)-6x6-O-E-p01 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -510.72692272; eV | ||||
15-Feb-2022 | /intermediates-electric-field Cu(100)-6x6-O-E-p02 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -510.89772063; eV | ||||
15-Feb-2022 | /intermediates-electric-field Cu(100)-6x6-O-E-p03 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -511.17900617; eV | ||||
14-Feb-2022 | /intermediates-electric-field Cu(100)-6x6-OCHO-E-00 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -530.94889420; eV | ||||
14-Feb-2022 | /intermediates-electric-field Cu(100)-6x6-OCHO-E-n01 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -531.00537778; eV | ||||
14-Feb-2022 | /intermediates-electric-field Cu(100)-6x6-OCHO-E-n02 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -531.17429019; eV | ||||
14-Feb-2022 | /intermediates-electric-field Cu(100)-6x6-OCHO-E-n03 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -531.45575781; eV |