30 CF3I ... ben 2.00From 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 2.0) 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 0.016502604 -6.709780221 1.851943454 C 0.119255480 -8.827521356 1.974203933 F 0.148365811 -9.371225372 0.759555188 F 1.215307105 -9.211121252 2.625057906 F -0.937008316 -9.316048720 2.620372775 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -0.254 |