octadecane dimerdimer in stacked parallel conformation, subsystemA:1-56; subsystemB: 57-112From 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 Tags: aliphatic dispersion interaction Structure:
112
C 20.737 13.092 2.121 C 20.064 11.721 1.997 C 18.539 11.784 2.146 C 17.856 10.417 2.022 C 16.330 10.486 2.157 C 15.644 9.122 2.026 C 14.117 9.196 2.146 C 13.427 7.835 2.005 C 11.900 7.916 2.116 C 11.204 6.557 1.972 C 9.678 6.644 2.084 C 8.976 5.288 1.945 C 7.451 5.379 2.067 C 6.746 4.024 1.939 C 5.222 4.116 2.078 C 4.516 2.760 1.964 C 2.993 2.850 2.120 C 2.297 1.489 2.014 H 1.211 1.588 2.119 H 20.542 13.536 3.104 H 21.822 13.016 1.994 H 20.357 13.784 1.361 H 20.311 11.278 1.023 H 20.472 11.042 2.758 H 18.289 12.227 3.120 H 18.130 12.463 1.384 H 18.113 9.971 1.051 H 18.257 9.741 2.789 H 16.073 10.929 3.130 H 15.930 11.167 1.393 H 15.909 8.675 1.057 H 16.035 8.443 2.797 H 13.852 9.638 3.117 H 13.728 9.880 1.379 H 13.696 7.390 1.037 H 13.810 7.152 2.777 H 11.631 8.358 3.086 H 11.518 8.601 1.347 H 11.472 6.113 1.004 H 11.585 5.872 2.743 H 9.412 7.089 3.053 H 9.297 7.330 1.314 H 9.237 4.841 0.975 H 9.359 4.602 2.714 H 7.194 5.829 3.037 H 7.066 6.063 1.298 H 6.995 3.575 0.968 H 7.137 3.340 2.706 H 4.976 4.570 3.049 H 4.828 4.796 1.311 H 4.754 2.307 0.991 H 4.917 2.079 2.728 H 2.758 3.307 3.091 H 2.593 3.527 1.354 H 2.500 1.019 1.045 H 2.651 0.807 2.796 C 4.969 4.711 -2.053 C 4.286 3.344 -2.177 C 2.761 3.407 -2.028 C 2.088 2.036 -2.152 C 6.494 4.642 -2.189 C 7.181 6.007 -2.057 C 8.707 5.932 -2.177 C 9.398 7.293 -2.036 C 10.925 7.212 -2.147 C 11.620 8.571 -2.003 C 13.147 8.484 -2.115 C 13.848 9.841 -1.976 C 15.373 9.749 -2.098 C 16.078 11.105 -1.970 C 17.602 11.012 -2.110 C 18.308 12.368 -1.995 C 19.831 12.278 -2.151 C 20.527 13.639 -2.046 H 21.613 13.541 -2.151 H 20.173 14.321 -2.828 H 20.066 11.821 -3.122 H 20.231 11.601 -1.385 H 18.070 12.822 -1.023 H 17.907 13.049 -2.760 H 17.848 10.558 -3.080 H 17.996 10.332 -1.342 H 15.829 11.554 -0.999 H 15.687 11.788 -2.737 H 15.630 9.299 -3.068 H 15.759 9.066 -1.329 H 13.588 10.287 -1.006 H 13.465 10.526 -2.745 H 13.412 8.039 -3.084 H 13.527 7.799 -1.345 H 11.352 9.016 -1.035 H 11.240 9.256 -2.774 H 11.194 6.770 -3.117 H 11.307 6.527 -1.378 H 9.128 7.738 -1.069 H 9.015 7.976 -2.808 H 8.972 5.490 -3.149 H 9.096 5.248 -1.410 H 6.916 6.453 -1.089 H 6.789 6.685 -2.828 H 6.751 4.200 -3.162 H 6.894 3.961 -1.425 H 4.712 5.157 -1.082 H 4.536 2.901 -3.152 H 4.694 2.665 -1.416 H 2.514 3.850 -1.054 H 2.353 4.086 -2.789 H 1.003 2.112 -2.026 H 2.283 1.592 -3.136 H 2.468 1.344 -1.393 H 4.567 5.387 -2.821 H 20.324 14.109 -1.076 save structure as file.. |
| method | counterpoise corrected | remark | value |
| QCISD(T)/CBS | yes | -11.06 | |
| QCISD/CBS | yes | -9.53 | |
| MP2.X/CBS | yes | -10.63 | |
| MP2.5/CBS | yes | -10.88 | |
| MP2C/CBS | yes | -11.29 | |
| MP3/CBS | yes | -9.84 | |
| MP2/CBS | yes | -11.92 | |
| SCS(MI)-MP2/CBS | yes | -9.64 | |
| SCS-MP2/CBS | yes | -7.87 | |
| B3-LYP-D3/def2-QZVP | no | -12.96 | |
| BLYP-D3/def2-QZVP | no | -14.34 | |
| TPSS-D3/def2-QZVP | no | -12.35 | |
| PW6D95-D3/def2-QZVP | no | -10.01 | |
| M06-2X-D3/def2-QZVP | no | -8.23 | |
| M06-2X/def2-QZVP | no | -4.71 | |
| TPSS-D/TZVP | no | -14.49 | |
| PM6-D3H4 | no | -9.64 | |
| PM6-DH2 | no | -9.96 | |
| PM6-D | no | -9.96 | |
| SCC-DFTB-D | no | -13.26 |