| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
 | 13-Apr-2022 | /adsorption/nicycp nicycp_adsorption | Ciotti, Anna; Sahm, Constantin; Badiani, Vivek; Sokołowski, Kamil; Neri, Gaia; Cowan, Alexander; Reisner, Erwin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Dec 13 2018 10:28:32) complex | Geometry optimization | DFT | - | -560.74579320; eV | | | |
 | 13-Apr-2022 | /adsorption/dithiols/edt/edt_znse_nicycp/edt_hb edt_hb | Ciotti, Anna; Sahm, Constantin; Badiani, Vivek; Sokołowski, Kamil; Neri, Gaia; Cowan, Alexander; Reisner, Erwin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Dec 13 2018 10:28:32) complex | Geometry optimization | DFT | - | -611.18453556; eV | | | |
 | 13-Apr-2022 | /adsorption/dithiols/edt/edt_znse_nicycp/edt_h/monodentate monodentate | Ciotti, Anna; Sahm, Constantin; Badiani, Vivek; Sokołowski, Kamil; Neri, Gaia; Cowan, Alexander; Reisner, Erwin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Dec 13 2018 10:28:32) complex | Geometry optimization | DFT | - | -610.82396432; eV | | | |
 | 13-Apr-2022 | /adsorption/dithiols/edt/edt_znse_nicycp/edt_h/monodentate/frequency frequency | Ciotti, Anna; Sahm, Constantin; Badiani, Vivek; Sokołowski, Kamil; Neri, Gaia; Cowan, Alexander; Reisner, Erwin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Dec 13 2018 10:28:32) complex | Frequencies | DFT | - | -610.81813144; eV | | | |
 | 13-Apr-2022 | /adsorption/dithiols/edt/edt_znse_nicycp/edt_h/bidentate bidentate | Ciotti, Anna; Sahm, Constantin; Badiani, Vivek; Sokołowski, Kamil; Neri, Gaia; Cowan, Alexander; Reisner, Erwin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Dec 13 2018 10:28:32) complex | Geometry optimization | DFT | - | -611.18453556; eV | | | |
 | 13-Apr-2022 | /adsorption/dithiols/edt/edt_znse/monodentate edt_monodentate | Ciotti, Anna; Sahm, Constantin; Badiani, Vivek; Sokołowski, Kamil; Neri, Gaia; Cowan, Alexander; Reisner, Erwin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Dec 13 2018 10:28:32) complex | Geometry optimization | DFT | - | -98.60803904; eV | | | |
 | 13-Apr-2022 | /adsorption/dithiols/edt/edt_znse/bidentate edt_bidentate | Ciotti, Anna; Sahm, Constantin; Badiani, Vivek; Sokołowski, Kamil; Neri, Gaia; Cowan, Alexander; Reisner, Erwin | vasp; 5.4.1; 24Jun15 (build Dec 20 2017 10:23:22) complex | Geometry optimization | DFT | - | -98.86939251; eV | | | |
 | 13-Apr-2022 | /adsorption/dithiols/edt/edt_znse/monodentate/frequency frequency | Ciotti, Anna; Sahm, Constantin; Badiani, Vivek; Sokołowski, Kamil; Neri, Gaia; Cowan, Alexander; Reisner, Erwin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Dec 13 2018 10:28:32) complex | Frequencies | DFT | - | -98.60598165; eV | | | |
 | 13-Apr-2022 | /adsorption/dithiols/edt/edt_znse/bidentate/frequency frequency | Ciotti, Anna; Sahm, Constantin; Badiani, Vivek; Sokołowski, Kamil; Neri, Gaia; Cowan, Alexander; Reisner, Erwin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Dec 13 2018 10:28:32) complex | Frequencies | DFT | - | -98.86678613; eV | | | |
 | 13-Apr-2022 | /adsorption/dithiols/hexdt/hexdt_znse_nicycp/two_dithiols/d+eg d+eg | Ciotti, Anna; Sahm, Constantin; Badiani, Vivek; Sokołowski, Kamil; Neri, Gaia; Cowan, Alexander; Reisner, Erwin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 24 2018 10:34:10) complex | Geometry optimization | DFT | - | -793.54097505; eV | | | |
