| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
 | 13-Apr-2022 | /reaction_intermediates/octdt/d/cooh cooh | 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 | - | -737.35038339; eV | | | |
 | 13-Apr-2022 | /reaction_intermediates/octdt/c/co co | 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 | - | -726.34107717; eV | | | |
 | 13-Apr-2022 | /adsorption/dithiols/hexdt/hexdt_znse_nicycp/monodentates/g hexdt_g | 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 | - | -677.35950796; eV | | | |
 | 13-Apr-2022 | /adsorption/dithiols/hexdt/hexdt_znse_nicycp/monodentates/f hexdt_f | 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 | - | -677.19901775; eV | | | |
 | 13-Apr-2022 | /adsorption/dithiols/hexdt/hexdt_znse_nicycp/monodentates/e hexdt_e | 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 | - | -677.28911730; eV | | | |
 | 13-Apr-2022 | /adsorption/dithiols/hexdt/hexdt_znse_nicycp/bidentates/be bidentate_be | 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 | - | -677.85132451; eV | | | |
 | 13-Apr-2022 | /adsorption/dithiols/hexdt/hexdt_znse_nicycp/bidentates/bd bidentate_bd | 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 | - | -677.75786997; eV | | | |
 | 13-Apr-2022 | /adsorption/dithiols/hexdt/hexdt_znse_nicycp/bidentates/ah bidentate_ah | 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 | - | -677.62770936; eV | | | |
 | 13-Apr-2022 | /adsorption/dithiols/hexdt/hexdt_znse_nicycp/bidentates/ab bidentate_ab | 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 | - | -677.82373167; eV | | | |
 | 13-Apr-2022 | /adsorption/dithiols/octdt/octdt_znse_nicycp/monodentates/f octdt_f | 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 | - | -710.68485824; eV | | | |
