26 iodobenzenezene ... methanethiolFrom 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 -0.755422531 -0.796459123 -1.023590391 C 0.634274834 -0.880017014 -1.075233285 C 1.406955202 0.199695367 -0.653144334 C 0.798863737 1.361204515 -0.180597909 C -0.593166787 1.434312023 -0.133597923 C -1.376239198 0.359205222 -0.553258516 I -1.514344238 3.173268101 0.573601106 H 1.110906949 -1.778801728 -1.440619836 H 1.399172302 2.197767355 0.147412751 H 2.486417780 0.142466525 -0.689380574 H -2.454252250 0.422581120 -0.512807958 H -1.362353593 -1.630564523 -1.348743149 S -3.112683203 6.289227834 1.226984439 H -4.328789697 5.797771251 0.973373089 C -2.689135032 6.703163830 -0.489062886 H -1.684433029 7.115457372 -0.460265708 H -2.683867206 5.816530502 -1.115183775 H -3.365330613 7.451201412 -0.890098894 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -3.078 | |
| SCS-MI-CCSD/CBS | yes | -3.144 | |
| SCS-CCSD/CBS | yes | -3.049 | |
| CCSD/CBS | yes | -2.592 | |
| MP2.5/CBS | yes | -3.166 | |
| MP3/CBS | yes | -2.736 | |
| SCS-MI-MP2/CBS | yes | -3.119 | |
| SCS-MP2/CBS | yes | -2.704 | |
| MP2/CBS | yes | -3.596 | |
| MP2/TZ | yes | -2.48 | |
| MP2/aDZ | yes | -2.752 | |
| BLYP-D3(BJ) BLYP-D3(BJ)/def2-QZVP | no | -3.798 | |
| PM6-D3H4X/N/A | no | -3.11 |