Showing results 1 to 20 of 78
next >
| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
 | 28-Feb-2022 | /min_hey_reac_prod/Mo2O2Se6_1e_1H_prod2 Mo2O2Se6_1e_1H_prod2 | Masaityté, Liudvika | ADF; 2017 | Geometry optimization | PBE | TZ2P | - | | | |
| 28-Feb-2022 | /min_hey_reac_prod/Mo2O2Se6_2e_2H_react Mo2O2Se6_2e_2H_react | Masaityté, Liudvika | ADF; 2017 | Geometry optimization | PBE | TZ2P | - | | | |
| 28-Feb-2022 | /min_hey_reac_prod/Mo2O2Se8_1e_1H_prod Mo2O2Se8_1e_1H_prod | Masaityté, Liudvika | ADF; 2017 | Geometry optimization | PBE | TZ2P | - | | | |
| 28-Feb-2022 | /min_hey_reac_prod/Mo2O2Se8_1e_1H_prod_4ring Mo2O2Se8_1e_1H_prod_4ring | Masaityté, Liudvika | ADF; 2017 | Geometry optimization | PBE | TZ2P | - | | | |
| 28-Feb-2022 | /min_hey_reac_prod/Mo2O2Se8_2e_2H_react Mo2O2Se8_2e_2H_react | Masaityté, Liudvika | ADF; 2017 | Geometry optimization | PBE | TZ2P | - | | | |
| 28-Feb-2022 | /min_hey_reac_prod/Mo2O2Se8_2e_2H_react_4ring Mo2O2Se8_2e_2H_react_4ring | Masaityté, Liudvika | ADF; 2017 | Geometry optimization | PBE | TZ2P | - | | | |
| 28-Feb-2022 | /Mo2O2Se6/Mo2O2Se6_0e/0H 0H | Masaityté, Liudvika | ADF; 2017 | Geometry optimization | PBE | TZ2P | - | | | |
| 28-Feb-2022 | /Mo2O2Se6/Mo2O2Se6_0e/1H/Mo2O2Se6_0e_H_siteO_A Mo2O2Se6_0e_H_siteO_A | Masaityté, Liudvika | ADF; 2017 | Geometry optimization | PBE | TZ2P | -2.48207917; Eh | | | |
| 28-Feb-2022 | /Mo2O2Se6/Mo2O2Se6_0e/1H/Mo2O2Se6_0e_H_siteSt_B Mo2O2Se6_0e_H_siteSt_B | Masaityté, Liudvika | ADF; 2017 | Geometry optimization | PBE | TZ2P | -2.49437301; Eh | | | |
| 28-Feb-2022 | /Mo2O2Se6/Mo2O2Se6_0e/2H/Mo2O2Se6_0e_2H_SHOH_diff_BA2 Mo2O2Se6_0e_2H_SHOH_diff_BA2 | Masaityté, Liudvika | ADF; 2017 | Geometry optimization | PBE | TZ2P | - | | | |
| 28-Feb-2022 | /Mo2O2Se6/Mo2O2Se6_0e/2H/Mo2O2Se6_0e_2H_SHOH_same_BA1 Mo2O2Se6_0e_2H_SHOH_same_BA1 | Masaityté, Liudvika | ADF; 2017 | Geometry optimization | PBE | TZ2P | - | | | |
| 28-Feb-2022 | /Mo2O2Se6/Mo2O2Se6_0e/2H/Mo2O2Se6_0e_2H_SHSH_diff_BB2 Mo2O2Se6_0e_2H_SHSH_diff_BB2 | Masaityté, Liudvika | ADF; 2017 | Geometry optimization | PBE | TZ2P | - | | | |
| 28-Feb-2022 | /Mo2O2Se6/Mo2O2Se6_0e/2H/Mo2O2Se6_0e_2H_SHSH_diff_diff_BB3 Mo2O2Se6_0e_2H_SHSH_diff_diff_BB3 | Masaityté, Liudvika | ADF; 2017 | Geometry optimization | PBE | TZ2P | - | | | |
| 28-Feb-2022 | /Mo2O2Se6/Mo2O2Se6_0e/2H/Mo2O2Se6_0e_2H_St_S_BC2 Mo2O2Se6_0e_2H_St_S_BC2 | Masaityté, Liudvika | ADF; 2017 | Geometry optimization | PBE | TZ2P | - | | | |
| 28-Feb-2022 | /Mo2O2Se6/Mo2O2Se6_0e/2H/Mo2O2Se6_0e_2H_St_S_diff_BC1 Mo2O2Se6_0e_2H_St_S_diff_BC1 | Masaityté, Liudvika | ADF; 2017 | Geometry optimization | PBE | TZ2P | - | | | |
| 28-Feb-2022 | /Mo2O2Se6/Mo2O2Se6_0e/2H/Mo2O2Se6_0e_2H_St_St_same_BB1 Mo2O2Se6_0e_2H_St_St_same_BB1 | Masaityté, Liudvika | ADF; 2017 | Geometry optimization | PBE | TZ2P | - | | | |
| 28-Feb-2022 | /Mo2O2Se6/Mo2O2Se6_1e/0H 0H | Masaityté, Liudvika | ADF; 2017 | Geometry optimization | PBE | TZ2P | - | | | |
| 28-Feb-2022 | /Mo2O2Se6/Mo2O2Se6_1e/1H/O_site_A O_site_A | Masaityté, Liudvika | ADF; 2017 | Geometry optimization | PBE | TZ2P | - | | | |
| 28-Feb-2022 | /Mo2O2Se6/Mo2O2Se6_1e/1H/S_site_C S_site_C | Masaityté, Liudvika | ADF; 2017 | Geometry optimization | PBE | TZ2P | - | | | |
| 28-Feb-2022 | /Mo2O2Se6/Mo2O2Se6_1e/1H/St_site_B St_site_B | Masaityté, Liudvika | ADF; 2017 | Geometry optimization | PBE | TZ2P | - | | | |
