41 Uracil ... Pentane (1.05)From Dataset: S66x8: Dissociation curves for the S66 datasetDataset reference: Řezáč, J., Riley, K.E., Hobza, P., J. Chem. Theory Comput. (2011), DOI: 10.1021/ct2002946 Optimization level: MP2/cc-pVTZ (intermolecular distance scaled by 1.05) Tags: dispersion Structure:
29
N -0.208904778 -0.964582623 0.534761041 H -0.224150986 -1.973109396 0.605083859 C -1.446342078 -0.344581120 0.306658576 O -2.461236755 -1.010791610 0.197891960 C -1.357782195 1.103185589 0.228143785 H -2.256572142 1.667730712 0.049847314 C -0.163003197 1.709892571 0.381126322 H -0.046290462 2.782445909 0.333349682 N 0.985452099 1.000824122 0.611206364 H 1.867559779 1.466927772 0.744784302 C 1.027020915 -0.379170109 0.712647232 O 2.049196699 -0.997395477 0.937259786 C 1.156256659 2.358957930 4.233676321 H 0.725408045 2.670006625 3.280893754 H 0.522022748 2.764391051 5.021923972 H 2.139136685 2.819405342 4.326797807 C 1.229273123 0.840086980 4.323194662 H 1.659656767 0.550524124 5.284485617 H 1.903862715 0.448926429 3.558076497 C -0.135512067 0.181920328 4.168377903 H -0.806756327 0.550796138 4.949997144 H -0.582982936 0.492185345 3.218477677 C -0.079223129 -1.338766223 4.228013399 H 0.344382367 -1.641196638 5.188649586 H 0.612298614 -1.700645162 3.463510971 C -1.448506051 -1.980639433 4.044239748 H -1.886885046 -1.707181750 3.084054239 H -1.391567258 -3.067407820 4.088296936 H -2.136468829 -1.652293450 4.823472795 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -4.6 |