Showing results 21 to 40 of 125
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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/hexdt/hexdt_znse_nicycp/bidentates/eg bidentate_eg | 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 | - | -678.14184659; eV | | | |
| 13-Apr-2022 | /adsorption/dithiols/hexdt/hexdt_znse_nicycp/bidentates/eh bidentate_eh | 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 | - | -677.75847682; eV | | | |
| 13-Apr-2022 | /adsorption/dithiols/hexdt/hexdt_znse_nicycp/bidentates/fh bidentate_fh | 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 | - | -677.86262044; eV | | | |
| 13-Apr-2022 | /adsorption/dithiols/hexdt/hexdt_znse_nicycp/monodentates/a hexdt_a | 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 | - | -677.46886414; eV | | | |
| 13-Apr-2022 | /adsorption/dithiols/hexdt/hexdt_znse_nicycp/monodentates/b hexdt_b | 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 | - | -677.44052508; eV | | | |
| 13-Apr-2022 | /adsorption/dithiols/hexdt/hexdt_znse_nicycp/monodentates/c hexdt_c | 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 | - | -677.35015322; eV | | | |
| 13-Apr-2022 | /adsorption/dithiols/hexdt/hexdt_znse_nicycp/monodentates/d hexdt_d | 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 | - | -677.31719426; 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/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/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/two_dithiols/a+eg a+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 | - | -793.60097293; eV | | | |
| 13-Apr-2022 | /adsorption/dithiols/hexdt/hexdt_znse_nicycp/two_dithiols/b+eg b+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 | - | -793.69652853; eV | | | |
| 13-Apr-2022 | /adsorption/dithiols/hexdt/hexdt_znse_nicycp/two_dithiols/c+eg c+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 | - | -793.51255808; 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 | | | |
| 13-Apr-2022 | /adsorption/dithiols/octdt/octdt_znse/bidentate octdt_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 | - | -297.86555052; eV | | | |
| 13-Apr-2022 | /adsorption/dithiols/octdt/octdt_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 | - | -297.76642265; eV | | | |
| 13-Apr-2022 | /adsorption/dithiols/octdt/octdt_znse/monodentate octdt_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 | - | -297.57255104; eV | | | |
| 13-Apr-2022 | /adsorption/dithiols/octdt/octdt_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 | - | -297.54902174; eV | | | |
| 13-Apr-2022 | /adsorption/dithiols/octdt/octdt_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 | - | -710.92249861; eV | | | |
| 13-Apr-2022 | /adsorption/dithiols/octdt/octdt_znse_nicycp/bidentates/ad bidentate_da | 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 | - | -710.90951938; eV | | | |