21 iodobenzenezene ... acetoneFrom Dataset: X40: Noncovalent interactions of halogenated moleculesDataset reference: Řezáč, J., Riley, K.E., Hobza, P., J. Chem. Theory Comput. (2012), DOI: 10.1021/ct300647k Optimization level: MP2/cc-pVTZ (interpolated CCSD(T)/CBS minimum) Tags: X-bond,iodine Structure:
22
C -0.436019870 -0.000001503 1.035407288 C 0.589762206 -0.000013214 1.978500062 C 1.922247312 -0.000006201 1.571695588 C 2.228266034 -0.000021972 0.212569121 C 1.211087138 -0.000006405 -0.740153580 H -1.469242030 -0.000001950 1.352224613 H 0.343101091 -0.000008425 3.031629685 H 2.714694228 0.000011502 2.307032918 H 3.260261396 -0.000026554 -0.111551520 H 1.450707808 -0.000010108 -1.793985522 C -0.120402824 0.000022122 -0.323575940 I -1.658224104 0.000221203 -1.738019970 O -3.949939923 -0.000143450 -3.815896908 C -3.800618306 0.003771500 -5.025811592 C -2.413746868 0.013928662 -5.628840849 C -5.004091973 -0.001515653 -5.942215119 H -1.881038094 0.891330448 -5.265472224 H -1.870078249 -0.858483324 -5.269712302 H -2.420677721 0.016520534 -6.714123140 H -5.616269855 0.870128273 -5.717411468 H -5.605371398 -0.881767955 -5.721583165 H -4.740047227 0.002639189 -6.994882525 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -3.46 | |
| SCS-MI-CCSD/CBS | yes | -3.462 | |
| SCS-CCSD/CBS | yes | -3.336 | |
| CCSD/CBS | yes | -2.993 | |
| MP2.5/CBS | yes | -3.395 | |
| MP3/CBS | yes | -3.12 | |
| SCS-MI-MP2/CBS | yes | -3.385 | |
| SCS-MP2/CBS | yes | -2.909 | |
| MP2/CBS | yes | -3.669 | |
| MP2/TZ | yes | -2.678 | |
| MP2/aDZ | yes | -3.058 | |
| BLYP-D3(BJ) BLYP-D3(BJ)/def2-QZVP | no | -3.756 | |
| PM6-D3H4X/N/A | no | -3.39 |