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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
3-Mar-2022 | b110_surf-pris-geo_opt-xps-o48 | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -713.23441138; eV | ||||
3-Mar-2022 | b110_surf-pris-geo_opt-xps-subsurface-o01 | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -713.49348380; eV | ||||
3-Mar-2022 | b110_surf-pris-geo_opt-xps-subsurface-o09 | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -712.80328172; eV | ||||
3-Mar-2022 | b110_surf-pris-geo_opt-xps-subsurface-o17 | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -712.36855459; eV | ||||
3-Mar-2022 | b110_surf-pris-geo_opt-xps-subsurface-o25 | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -712.45957830; eV | ||||
3-Mar-2022 | b110_surf-pris-geo_opt-xps-subsurface-o33 | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -712.33278468; eV | ||||
3-Mar-2022 | b110_surf-pris-pt_ads-xps-icorelvl0 | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -580.69215749; eV | ||||
3-Mar-2022 | b110_surf-pris-pt_ads-xps-o41 | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -718.48228427; eV | ||||
3-Mar-2022 | b110_surf-pris-pt_ads-xps-o42 | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -718.01712185; eV | ||||
3-Mar-2022 | b110_surf-pris-pt_ads-xps-o43 | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -718.02211225; eV | ||||
3-Mar-2022 | b110_surf-pris-pt_ads-xps-o44 | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -718.50826724; eV | ||||
3-Mar-2022 | b110_surf-pris-pt_ads-xps-o45 | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -718.47643019; eV | ||||
3-Mar-2022 | b110_surf-pris-pt_ads-xps-o46 | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -718.01751554; eV | ||||
3-Mar-2022 | b110_surf-pris-pt_ads-xps-o47 | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -718.45401550; eV | ||||
3-Mar-2022 | b110_surf-pris-pt_ads-xps-o48 | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -718.45401502; eV | ||||
30-Oct-2018 | b1_clean | Chuong Nguyën, Huu | QuantumEspresso; 6.1 | Geometry optimization | pbe | Ultrasoft | -202554.115288; eV | ||||
30-Oct-2018 | b1_O1 | Chuong Nguyën, Huu | QuantumEspresso; 6.1 | Geometry optimization | pbe | Ultrasoft | -203418.879521; eV | ||||
30-Oct-2018 | b1_OH1 | Chuong Nguyën, Huu | QuantumEspresso; 6.1 | Geometry optimization | pbe | Ultrasoft | -203456.425546; eV | ||||
30-Oct-2018 | b1_OOH1 | Chuong Nguyën, Huu | QuantumEspresso; 6.1 | Geometry optimization | pbe | Ultrasoft | -204324.236762; eV | ||||
30-Oct-2018 | b1nO1 | Chuong Nguyën, Huu | QuantumEspresso; 6.1 | Geometry optimization | pbe | Ultrasoft | -203421.468372; eV |