26 benI ... mSH 1.25From Dataset: X40x10: Dissociation curves for the X40 data setDataset reference: Řezáč, J., Riley, K.E., Hobza, P., J. Chem. Theory Comput. (2012), DOI: 10.1021/ct300647k Optimization level: MP2/cc-pVTZ (intermolecular distance scaled by 1.25) Tags: X-bond, iodine Structure:
18
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 -3.605441843 7.249860161 1.428418733 H -4.821548337 6.758403578 1.174807383 C -3.181893672 7.663796157 -0.287628592 H -2.177191669 8.076089699 -0.258831414 H -3.176625846 6.777162829 -0.913749481 H -3.858089253 8.411833739 -0.688664600 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -1.241 |