26 benI ... mSH 1.05From 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 1.05) 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 -3.236305050 6.530228463 1.277519685 H -4.452411544 6.038771880 1.023908335 C -2.812756879 6.944164459 -0.438527640 H -1.808054876 7.356458001 -0.409730462 H -2.807489053 6.057531131 -1.064648529 H -3.488952460 7.692202041 -0.839563648 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -2.777 |