circumcoronene ... GC base pairsubsystemA:1-29; subsystemB: 30-101From Dataset: L7 dataset Dataset reference: Sedlak, R., Janowski, T., Pitoňák, M., Řezáč, J., Pulay, P., Hobza, P., J. Chem. Theory Comput., 9(8), 3364-3374 (2013) Optimization level: DFT-D TPSS/TZVP Structure:
101
C -2.997 2.282 -1.321 C -5.086 2.109 -0.090 C -4.420 2.181 1.091 C -2.988 2.283 1.033 C 1.169 2.375 1.018 C 1.174 2.413 -1.463 C 3.126 2.365 -0.406 C 2.588 2.374 0.888 C 4.698 2.287 1.157 N -4.403 2.166 -1.266 N -2.330 2.342 -0.140 N -2.257 2.321 2.153 N 0.537 2.401 -0.242 N 2.498 2.388 -1.597 N 3.587 2.326 1.849 N 4.487 2.320 -0.214 N 0.396 2.471 -2.566 O -2.454 2.311 -2.436 O 0.482 2.340 2.059 H -4.871 2.039 -2.156 H -6.160 1.987 -0.158 H -4.950 2.118 2.032 H -2.709 2.171 3.044 H -1.212 2.331 2.112 H -0.509 2.390 -0.222 H 5.695 2.224 1.569 H 5.179 2.214 -0.945 H 0.870 2.330 -3.447 H -0.630 2.383 -2.529 C 6.163 -0.981 1.035 C 5.791 -0.981 2.349 C 4.412 -0.949 2.736 C 3.418 -0.942 1.709 C 3.804 -0.954 0.341 C 5.189 -0.947 -0.017 C 2.814 -0.909 -0.675 C 5.546 -0.893 -1.371 C 4.583 -0.834 -2.389 C 3.196 -0.853 -2.040 C 4.935 -0.753 -3.777 C 3.981 -0.696 -4.751 C 2.583 -0.728 -4.433 C 2.203 -0.818 -3.057 C 0.827 -0.850 -2.709 C 0.443 -0.917 -1.339 C 1.432 -0.912 -0.324 C 2.043 -0.932 2.061 C 1.049 -0.929 1.042 C -0.325 -0.947 1.391 C -1.315 -0.973 0.377 C -0.932 -0.939 -0.988 C -0.166 -0.827 -3.723 C -1.543 -0.881 -3.373 C -1.926 -0.956 -2.009 C 1.588 -0.684 -5.418 C 0.224 -0.738 -5.096 C -2.546 -0.865 -4.392 C -3.896 -0.936 -4.026 C -4.295 -1.017 -2.686 C -3.301 -1.010 -1.657 C -2.696 -1.031 0.728 C -3.685 -1.075 -0.289 C -0.804 -0.716 -6.096 C -2.125 -0.780 -5.760 C -5.069 -1.143 0.070 C -6.042 -1.163 -0.982 C -5.673 -1.095 -2.297 C -5.426 -1.160 1.425 C -4.466 -1.086 2.444 C -3.079 -1.024 2.095 C -2.086 -0.965 3.112 C -0.711 -0.919 2.762 C 0.281 -0.885 3.776 C 1.658 -0.887 3.425 C 2.660 -0.869 4.444 C 4.012 -0.908 4.077 C 2.238 -0.816 5.813 C -0.111 -0.841 5.151 C 0.916 -0.799 6.151 C -2.469 -0.919 4.490 C -1.475 -0.850 5.476 C -4.820 -1.045 3.833 C -3.867 -0.958 4.808 H 7.216 -0.999 0.763 H 6.547 -0.997 3.131 H 6.601 -0.890 -1.641 H 5.989 -0.737 -4.041 H 4.270 -0.630 -5.798 H 1.881 -0.616 -6.464 H -4.656 -0.933 -4.805 H -0.507 -0.650 -7.140 H -2.888 -0.765 -6.535 H -7.094 -1.230 -0.712 H -6.430 -1.112 -3.078 H -6.480 -1.210 1.693 H 4.771 -0.897 4.856 H 3.002 -0.788 6.587 H 0.618 -0.758 7.196 H -1.769 -0.815 6.523 H -5.873 -1.087 4.099 H -4.158 -0.926 5.856 save structure as file.. |
| method | counterpoise corrected | remark | value |
| QCISD(T)/CBS | yes | -31.25 | |
| QCISD/CBS | yes | -24.79 | |
| MP2.X/CBS | yes | -26.65 | |
| MP2.5/CBS | yes | -30.4 | |
| MP2C/CBS | yes | -28.71 | |
| MP3/CBS | yes | -14.77 | |
| MP2/CBS | yes | -46.02 | |
| SCS(MI)-MP2/CBS | yes | -37.92 | |
| SCS-MP2/CBS | yes | -32.07 | |
| B3-LYP-D3/def2-QZVP | no | -31.29 | |
| BLYP-D3/def2-QZVP | no | -31.79 | |
| TPSS-D3/def2-QZVP | no | -28.58 | |
| PW6D95-D3/def2-QZVP | no | -29.71 | |
| M06-2X-D3/def2-QZVP | no | -29 | |
| M06-2X/def2-QZVP | no | -23.68 | |
| TPSS-D/TZVP | no | -27.78 | |
| PM6-D3H4 | no | -26.47 | |
| PM6-DH2 | no | -30.25 | |
| PM6-D | no | -30.03 | |
| SCC-DFTB-D | no | -24.41 |