41 Uracil ... Pentane (1.00)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 1.0) 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 1.143978111 2.357364480 4.087601081 H 0.713129497 2.668413175 3.134818514 H 0.509744200 2.762797601 4.875848732 H 2.126858137 2.817811892 4.180722567 C 1.216994575 0.838493530 4.177119422 H 1.647378219 0.548930674 5.138410377 H 1.891584167 0.447332979 3.412001257 C -0.147790615 0.180326878 4.022302663 H -0.819034875 0.549202688 4.803921904 H -0.595261484 0.490591895 3.072402437 C -0.091501677 -1.340359673 4.081938159 H 0.332103819 -1.642790088 5.042574346 H 0.600020066 -1.702238612 3.317435731 C -1.460784599 -1.982232883 3.898164508 H -1.899163594 -1.708775200 2.937978999 H -1.403845806 -3.069001270 3.942221696 H -2.148747377 -1.653886900 4.677397555 save structure as file.. |
method | counterpoise corrected | remark | value |
CCSD(T)/CBS | yes | -4.84 |