41 Uracil ... Pentane (0.95)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 0.95) 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 1.131729476 2.355774912 3.941881713 H 0.700880862 2.666823607 2.989099146 H 0.497495565 2.761208033 4.730129364 H 2.114609502 2.816222324 4.035003199 C 1.204745940 0.836903962 4.031400054 H 1.635129584 0.547341106 4.992691009 H 1.879335532 0.445743411 3.266281889 C -0.160039250 0.178737310 3.876583295 H -0.831283510 0.547613120 4.658202536 H -0.607510119 0.489002327 2.926683069 C -0.103750312 -1.341949241 3.936218791 H 0.319855184 -1.644379656 4.896854978 H 0.587771431 -1.703828180 3.171716363 C -1.473033234 -1.983822451 3.752445140 H -1.911412229 -1.710364768 2.792259631 H -1.416094441 -3.070590838 3.796502328 H -2.160996012 -1.655476468 4.531678187 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -4.69 |