24 iodobenzenezene ... trimethylamineFrom 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:
25
C 1.037288000 0.000539000 -0.582102000 C -0.176487000 -0.000271000 0.102715000 C -0.183174000 -0.000518000 1.498133000 C 1.019880000 0.000040000 2.205172000 C 2.228616000 0.000848000 1.511505000 C 2.241753000 0.001096000 0.118273000 I -2.004073000 -0.001696000 2.534377000 H 1.013157000 -0.000135000 3.286244000 H 3.159115000 0.001279000 2.063225000 H 3.181398000 0.001715000 -0.416415000 H 1.038283000 0.000729000 -1.663869000 H -1.109304000 -0.000688000 -0.443732000 N -4.582592278 -0.001974697 4.004623405 C -5.432248278 1.033095303 3.443517405 C -5.202064278 -1.306090697 3.850638405 C -4.310611278 0.268567303 5.404935405 H -5.229215278 0.283653303 6.011064405 H -3.647037278 -0.497334697 5.803030405 H -3.817378278 1.234370303 5.501577405 H -6.408881278 1.087511303 3.948188405 H -4.940827278 2.000098303 3.537088405 H -5.600716278 0.834533303 2.386353405 H -6.166829278 -1.372211697 4.376310405 H -5.370060278 -1.508608697 2.794164405 H -4.539891278 -2.074436697 4.246253405 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -5.807 | |
| SCS-MI-CCSD/CBS | yes | -5.783 | |
| SCS-CCSD/CBS | yes | -5.629 | |
| CCSD/CBS | yes | -4.894 | |
| MP2.5/CBS | yes | -5.734 | |
| MP3/CBS | yes | -4.885 | |
| SCS-MI-MP2/CBS | yes | -5.799 | |
| SCS-MP2/CBS | yes | -5.135 | |
| MP2/CBS | yes | -6.584 | |
| MP2/TZ | yes | -5.173 | |
| MP2/aDZ | yes | -5.584 | |
| BLYP-D3(BJ) BLYP-D3(BJ)/def2-QZVP | no | -6.724 | |
| PM6-D3H4X/N/A | no | -5.74 |