30 CF3I ... ben 1.25From Dataset: X40x10: Dissociation curves for the X40 data setDataset reference: Řezáč, J., Riley, K.E., Hobza, P., J. Chem. Theory Comput. (2012), DOI: 10.1021/ct300647k Optimization level: MP2/cc-pVTZ (intermolecular distance scaled by 1.25) Tags: X-π, iodine Structure:
17
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 0.006630342 -4.074212404 1.758803779 C 0.109383218 -6.191953539 1.881064258 F 0.138493549 -6.735657555 0.666415513 F 1.205434843 -6.575553435 2.531918231 F -0.946880578 -6.680480903 2.527233100 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -2.246 |