circumcoronene ... adeninesubsystemA:1-15; subsystemB: 16-87From 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:
87
C -2.230 -0.152 2.591 C -0.950 -0.739 2.643 C 0.131 0.153 2.667 C -1.196 1.917 2.639 C 0.791 -1.962 2.624 N -2.328 1.192 2.594 N 0.075 1.492 2.674 N -0.520 -2.058 2.616 N 1.248 -0.659 2.668 N -3.378 -0.885 2.563 H -1.335 2.995 2.632 H 1.478 -2.796 2.584 H 2.209 -0.350 2.597 H -4.215 -0.388 2.285 H -3.310 -1.855 2.283 C 6.220 -1.272 -0.103 C 6.356 0.086 -0.067 C 5.220 0.956 -0.165 C 3.923 0.366 -0.304 C 3.782 -1.049 -0.351 C 4.934 -1.892 -0.240 C 2.493 -1.631 -0.480 C 4.770 -3.283 -0.265 C 3.506 -3.877 -0.385 C 2.348 -3.043 -0.500 C 3.325 -5.299 -0.390 C 2.082 -5.857 -0.476 C 0.902 -5.047 -0.564 C 1.053 -3.625 -0.579 C -0.094 -2.794 -0.668 C 0.051 -1.376 -0.669 C 1.342 -0.795 -0.596 C 2.777 1.198 -0.411 C 1.483 0.616 -0.539 C 0.335 1.447 -0.612 C -0.954 0.866 -0.706 C -1.098 -0.545 -0.714 C -1.388 -3.374 -0.698 C -2.540 -2.541 -0.725 C -2.397 -1.129 -0.764 C -0.384 -5.600 -0.613 C -1.531 -4.796 -0.667 C -3.848 -3.122 -0.735 C -4.970 -2.283 -0.758 C -4.850 -0.887 -0.776 C -3.547 -0.297 -0.768 C -2.110 1.699 -0.715 C -3.403 1.117 -0.763 C -2.853 -5.350 -0.684 C -3.959 -4.551 -0.713 C -4.561 1.957 -0.756 C -5.853 1.338 -0.775 C -5.992 -0.020 -0.782 C -4.398 3.348 -0.723 C -3.131 3.942 -0.678 C -1.967 3.110 -0.676 C -0.674 3.692 -0.579 C 0.478 2.863 -0.555 C 1.768 3.443 -0.435 C 2.916 2.610 -0.345 C 4.218 3.190 -0.215 C 5.337 2.351 -0.126 C 4.325 4.619 -0.169 C 1.904 4.865 -0.368 C 3.221 5.418 -0.243 C -0.527 5.114 -0.521 C 0.756 5.667 -0.421 C -2.953 5.364 -0.625 C -1.710 5.923 -0.552 H 7.095 -1.912 -0.024 H 7.340 0.535 0.037 H 5.648 -3.920 -0.181 H 4.205 -5.932 -0.315 H 1.965 -6.939 -0.470 H -0.497 -6.682 -0.594 H -5.963 -2.729 -0.763 H -2.959 -6.432 -0.666 H -4.953 -4.992 -0.720 H -6.732 1.979 -0.778 H -6.982 -0.470 -0.790 H -5.281 3.984 -0.719 H 6.324 2.797 -0.023 H 5.314 5.059 -0.070 H 3.324 6.500 -0.201 H 0.865 6.749 -0.375 H -3.838 5.995 -0.639 H -1.596 7.004 -0.509 save structure as file.. |
| method | counterpoise corrected | remark | value |
| QCISD(T)/CBS | yes | -18.19 | |
| QCISD/CBS | yes | -14.52 | |
| MP2.X/CBS | yes | -15.52 | |
| MP2.5/CBS | yes | -17.85 | |
| MP2C/CBS | yes | -16.89 | |
| MP3/CBS | yes | -8.15 | |
| MP2/CBS | yes | -27.54 | |
| SCS(MI)-MP2/CBS | yes | -22.92 | |
| SCS-MP2/CBS | yes | -19.61 | |
| B3-LYP-D3/def2-QZVP | no | -17.99 | |
| BLYP-D3/def2-QZVP | no | -18.12 | |
| TPSS-D3/def2-QZVP | no | -16.71 | |
| PW6D95-D3/def2-QZVP | no | -16.63 | |
| M06-2X-D3/def2-QZVP | no | -15.96 | |
| M06-2X/def2-QZVP | no | -12.88 | |
| TPSS-D/TZVP | no | -16.53 | |
| PM6-D3H4 | no | -16.01 | |
| PM6-DH2 | no | -18.04 | |
| PM6-D | no | -18.04 | |
| SCC-DFTB-D | no | -14.52 |