15 iodomethane ... formaldehydeFrom 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:
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C -0.095501280 -0.091133031 -0.141315705 I 1.830395880 0.396977839 0.615165203 H -0.179397714 -1.169911689 -0.184336422 H -0.836289841 0.323841164 0.530854584 H -0.191259588 0.340771952 -1.129757270 O 4.929738023 0.840944568 1.315419483 C 5.505619501 0.250421100 0.427801344 H 6.603732935 0.210582669 0.377172685 H 4.957103893 -0.273495438 -0.369061306 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -2.382 | |
| SCS-MI-CCSD/CBS | yes | -2.418 | |
| SCS-CCSD/CBS | yes | -2.343 | |
| CCSD/CBS | yes | -2.07 | |
| MP2.5/CBS | yes | -2.38 | |
| MP3/CBS | yes | -2.15 | |
| SCS-MI-MP2/CBS | yes | -2.351 | |
| SCS-MP2/CBS | yes | -2.059 | |
| MP2/CBS | yes | -2.61 | |
| MP2/TZ | yes | -1.767 | |
| MP2/aDZ | yes | -2.018 | |
| BLYP-D3(BJ) BLYP-D3(BJ)/def2-QZVP | no | -2.562 | |
| PM6-D3H4X/N/A | no | -2.16 |