30 trifluoroiodomethane ... benzeneFrom 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-π,iodine Structure:
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H -0.034768801 0.294585208 0.057187563 C -0.017014316 0.261960410 1.141050258 C 1.201240991 0.285824105 1.820042020 C 1.223051195 0.249206224 3.213256330 C 0.027949888 0.188858607 3.927964260 C -1.189662929 0.164642236 3.250361662 C -1.212924754 0.201264985 1.856906008 H 2.130707182 0.332626520 1.263780775 H 2.169947323 0.266273588 3.740739601 H 0.045570678 0.158814598 5.011482817 H -2.118962097 0.116212797 3.806470317 H -2.160018595 0.183694220 1.329378876 I 0.003414377 -3.215655817 1.728462810 C 0.106167253 -5.333396952 1.850723289 F 0.135277584 -5.877100968 0.636074544 F 1.202218878 -5.716996848 2.501577262 F -0.950096543 -5.821924316 2.496892131 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -3.915 | |
| SCS-MI-CCSD/CBS | yes | -4.021 | |
| SCS-CCSD/CBS | yes | -3.918 | |
| CCSD/CBS | yes | -3.382 | |
| MP2.5/CBS | yes | -4.21 | |
| MP3/CBS | yes | -3.381 | |
| SCS-MI-MP2/CBS | yes | -4.409 | |
| SCS-MP2/CBS | yes | -3.883 | |
| MP2/CBS | yes | -5.039 | |
| MP2/TZ | yes | -3.846 | |
| MP2/aDZ | yes | -4.064 | |
| BLYP-D3(BJ) BLYP-D3(BJ)/def2-QZVP | no | -4.481 | |
| PM6-D3H4X/N/A | no | -5.04 |