Item hits:
| Preview | Title | Author(s) | Program | Method(s) | Basis Set | Energy | Solv. | Vibr. |
|---|---|---|---|---|---|---|---|---|
 | COFbpy-A-isomer-1a | Ortuño, Manuel | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 17 2018 12:30:40) complex | DFT | - | -1569.44013880; eV | ||
 | COFbpy-A-isomer-1b | Ortuño, Manuel | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 17 2018 12:30:40) complex | DFT | - | -1570.44066314; eV | ||
 | COFbpy-A-isomer-1c | Ortuño, Manuel | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 17 2018 12:30:40) complex | DFT | - | -1570.31451014; eV | ||
 | COFbpy-A-isomer-2a | Ortuño, Manuel | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 17 2018 12:30:40) complex | DFT | - | -1570.23411628; eV | ||
 | COFbpy-A-isomer-2b | Ortuño, Manuel | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 17 2018 12:30:40) complex | DFT | - | -1570.46341812; eV | ||
 | COFbpy-A-isomer-2c | Ortuño, Manuel | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 17 2018 12:30:40) complex | DFT | - | -1570.32363385; eV | ||
 | COFbpy-A-isomer-3a | Ortuño, Manuel | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 17 2018 12:30:40) complex | DFT | - | -1570.35093123; eV | ||
 | COFbpy-A-isomer-3b | Ortuño, Manuel | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 17 2018 12:30:40) complex | DFT | - | -1570.37597123; eV | ||
 | COFbpy-A-isomer-4a | Ortuño, Manuel | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 17 2018 12:30:40) complex | DFT | - | -1570.15370809; eV | ||
 | COFbpy-A-isomer-4b | Ortuño, Manuel | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 17 2018 12:30:40) complex | DFT | - | -1570.13923347; eV | ||
 | COFbpy-A-isomer-5a | Ortuño, Manuel | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 17 2018 12:30:40) complex | DFT | - | -1570.57184667; eV | ||
 | COFbpy-A-isomer-5b_(COFbpy-A) | Ortuño, Manuel | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 17 2018 12:30:40) complex | DFT | - | -1570.58520037; eV | ||
 | COFbpy-A-isomer-6a | Ortuño, Manuel | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 17 2018 12:30:40) complex | DFT | - | -1570.42173502; eV | ||
 | COFbpy-A-isomer-6b | Ortuño, Manuel | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 17 2018 12:30:40) complex | DFT | - | -1570.15428894; eV | ||
 | COFbpy-B-isomer-5b_(COFbpy-B) | Ortuño, Manuel | vasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complex | DFT | - | -1571.15891678; eV | ||
 | COFbpyMn1-B-Mn(CO)3Br_(COFbpyMn1) | Ortuño, Manuel | vasp; 5.3.5; 31Mar14 (build May 07 2014 17:30:20) gamma-only | DFT | - | -3203.36558793; eV | ||
 | COFbpyMn1-B-Mn(CO)2Br | Ortuño, Manuel | vasp; 5.3.5; 31Mar14 (build May 07 2014 17:30:20) gamma-only | DFT | - | -3186.59849333; eV | ||
 | COFbpyMn1-B-Mn(CO)3 | Ortuño, Manuel | vasp; 5.3.5; 31Mar14 (build May 07 2014 17:30:20) gamma-only | DFT | - | -3200.16298177; eV | ||
 | COFbpyMn1-B-Mn(CO)3_HSE | Ortuño, Manuel | vasp; 5.3.5; 31Mar14 (build Jul 4 2017 09:52:38) complex | DFT | - | -3628.28302824; eV | ||
 | COFbpyMn1-B-Mn(CO)3(CH3CN) | Ortuño, Manuel | vasp; 5.3.5; 31Mar14 (build Jul 4 2017 10:03:46) gamma-only | DFT | - | -3237.75510573; eV | ||
 | COFbpyMn6-B-Mn(CO)3Br_(COFbpyMn6) | Ortuño, Manuel | vasp; 5.3.5; 31Mar14 (build May 07 2014 17:30:20) gamma-only | DFT | - | -3508.33743615; eV | ||
 | COFbpyMn8-B-Mn(CO)3Br_(COFbpyMn8) | Ortuño, Manuel | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 14 2019 09:58:27) gamma-only | DFT | - | -3630.31046553; eV | ||
 | COFbpyMn2-B-Mn(CO)3Br_(COFbpyMn2-B) | Ortuño, Manuel | vasp; 5.3.5; 31Mar14 (build May 07 2014 17:30:20) gamma-only | DFT | - | -3264.35112374; eV | ||
 | COFbpyMn2-A-Mn(CO)3Br_(COFbpyMn2-A) | Ortuño, Manuel | vasp; 5.3.5; 31Mar14 (build May 07 2014 17:30:20) gamma-only | DFT | - | -3262.59268144; eV | ||
 | COFbpyMn2-A-Mn(CO)3_(COFbpyMn2-A1) | Ortuño, Manuel | vasp; 5.3.5; 31Mar14 (build May 07 2014 17:30:20) gamma-only | DFT | - | -3258.24242493; eV |
Results 1-25 of 27 (Search time: 0.014 seconds).