36 HI ... methanolFrom 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: H-bond(X-O),iodine Structure:
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I 0.494360760 0.000136728 -0.299186147 H -0.026818451 0.000009824 1.227779722 O -0.304026274 -0.000209906 3.240541651 H -1.061671708 0.000034129 3.830196635 C 0.877605168 -0.000029640 4.033497508 H 1.715615561 -0.000131053 3.343283509 H 0.946841112 0.888893429 4.660263367 H 0.946888093 -0.888723395 4.660583580 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -3.971 | |
| SCS-MI-CCSD/CBS | yes | -3.971 | |
| SCS-CCSD/CBS | yes | -3.762 | |
| CCSD/CBS | yes | -3.599 | |
| MP2.5/CBS | yes | -4.153 | |
| MP3/CBS | yes | -3.786 | |
| SCS-MI-MP2/CBS | yes | -4.505 | |
| SCS-MP2/CBS | yes | -3.681 | |
| MP2/CBS | yes | -4.519 | |
| MP2/TZ | yes | -3.768 | |
| MP2/aDZ | yes | -3.767 | |
| BLYP-D3(BJ) BLYP-D3(BJ)/def2-QZVP | no | -4.114 | |
| PM6-D3H4X/N/A | no | -5.06 |