41 Uracil ... Pentane (1.50)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 1.5) Tags: dispersion Structure:
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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 1.282056488 2.375283614 5.730289787 H 0.851207874 2.686332309 4.777507220 H 0.647822577 2.780716735 6.518537438 H 2.264936514 2.835731026 5.823411273 C 1.355072952 0.856412664 5.819808128 H 1.785456596 0.566849808 6.781099083 H 2.029662544 0.465252113 5.054689963 C -0.009712238 0.198246012 5.664991369 H -0.680956498 0.567121822 6.446610610 H -0.457183107 0.508511029 4.715091143 C 0.046576700 -1.322440539 5.724626865 H 0.470182196 -1.624870954 6.685263052 H 0.738098443 -1.684319478 4.960124437 C -1.322706222 -1.964313749 5.540853214 H -1.761085217 -1.690856066 4.580667705 H -1.265767429 -3.051082136 5.584910402 H -2.010669000 -1.635967766 6.320086261 save structure as file.. |
method | counterpoise corrected | remark | value |
CCSD(T)/CBS | yes | -0.98 |