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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
| 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/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/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/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_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_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_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/hexdt/hexdt_znse/bidentate hexdt_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 | - | -264.98781976; eV | | | |
| 13-Apr-2022 | /adsorption/dithiols/hexdt/hexdt_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 | - | -264.98879932; eV | | | |
| 13-Apr-2022 | /adsorption/dithiols/hexdt/hexdt_znse/monodentate hexdt_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 | - | -264.40995038; eV | | | |
| 13-Apr-2022 | /adsorption/dithiols/hexdt/hexdt_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 | - | -264.40348850; 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/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/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/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/cd bidentate_cd | 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 | - | -677.62585974; eV | | | |
| 13-Apr-2022 | /adsorption/dithiols/hexdt/hexdt_znse_nicycp/bidentates/cg bidentate_cg | 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 | - | -677.71790284; eV | | | |
| 13-Apr-2022 | /adsorption/dithiols/hexdt/hexdt_znse_nicycp/bidentates/ch bidentate_ch | 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 | - | -677.94627852; eV | | | |
| 13-Apr-2022 | /adsorption/dithiols/hexdt/hexdt_znse_nicycp/bidentates/df bidentate_df | 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 | - | -678.10185387; eV | | | |