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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 7-Feb-2022 | /energy-references gas-CO2 | Dattila, Federico | vasp; 5.3.2; 13Sep12 (build Oct 24 2012 13:28:27) complex | Geometry optimization | DFT | - | -22.96215586; eV | |||
| 7-Feb-2022 | /energy-references gas-C12H8N2 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Geometry optimization | DFT | - | -154.01890333; eV | |||
| 14-Feb-2022 | /intermediates-electric-field Cu(111)-6x6-2CuC2O4-2-E-n02 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -614.47667333; 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-CuHCO3-E-n03 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -575.31816441; eV | |||
| 7-Feb-2022 | /energy-references gas-H2O | Dattila, Federico | vasp; 5.3.2; 13Sep12 (build Oct 24 2012 13:28:27) complex | Geometry optimization | DFT | - | -14.21877278; eV | |||
| 7-Feb-2022 | /energy-references gas-H2 | Dattila, Federico | vasp; 5.3.2; 13Sep12 (build Oct 24 2012 13:28:27) complex | Geometry optimization | DFT | - | -6.76639487; eV | |||
| 14-Feb-2022 | /intermediates-electric-field Cu(111)-6x6-CuOCHO-E-n03 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -568.09321527; eV | |||
| 14-Feb-2022 | /intermediates-electric-field Cu(711)-1x6-2CuCO3-1-E-n03 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -439.02239173; eV | |||
| 14-Feb-2022 | /intermediates-electric-field Cu(711)-1x6-2CuCO3-1-E-n02 | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -438.78228977; eV |
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