18 trifluoroiodomethane ... 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:
9
C -0.082218020 -0.061558741 -0.106808480 I 1.901225752 0.399212623 0.532188762 F -0.250022308 -1.377895721 -0.214057562 F -0.977880861 0.400686285 0.761715653 F -0.335197352 0.485382328 -1.293788995 O 4.809254249 0.837030654 1.169461550 C 5.556540758 0.235129869 0.427979466 H 6.648084457 0.296357069 0.536692940 H 5.177061701 -0.398984543 -0.386517855 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -4.08 | |
| SCS-MI-CCSD/CBS | yes | -4.071 | |
| SCS-CCSD/CBS | yes | -3.902 | |
| CCSD/CBS | yes | -3.805 | |
| MP2.5/CBS | yes | -4.03 | |
| MP3/CBS | yes | -3.832 | |
| SCS-MI-MP2/CBS | yes | -4.278 | |
| SCS-MP2/CBS | yes | -3.68 | |
| MP2/CBS | yes | -4.228 | |
| MP2/TZ | yes | -3.079 | |
| MP2/aDZ | yes | -3.497 | |
| BLYP-D3(BJ) BLYP-D3(BJ)/def2-QZVP | no | -4.136 | |
| PM6-D3H4X/N/A | no | -4.22 |