20 benBr ... acetone 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, bromine Structure:
22
C 1.217119800 0.000086352 -0.737292531 C 2.232687859 0.000174717 0.216499979 C 1.925210087 0.000130109 1.575499453 C 0.592512132 0.000178132 1.981957864 C -0.433049194 0.000070250 1.038766795 H 1.448302007 -0.000020318 -1.792785360 H 3.264633432 0.000102432 -0.107052277 H 2.717093974 -0.000023151 2.311239059 H 0.345707498 0.000109507 3.034933333 H -1.468501456 -0.000093207 1.347574970 C -0.111081725 -0.000108736 -0.316810844 Br -1.493755973 -0.001747763 -1.606462802 O -3.953700324 0.001059455 -3.791428778 C -5.111167354 0.030665217 -3.412335417 C -5.436941237 0.030955654 -1.934669552 C -6.243476504 0.067762874 -4.415911334 H -6.118088424 0.944307697 -5.049141213 H -6.166666809 -0.807108820 -5.059134967 H -7.224963848 0.092320926 -3.953321147 H -6.503036370 0.059072762 -1.732865178 H -5.002955588 -0.858763820 -1.481422297 H -4.954794113 0.890074312 -1.471184204 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -2.225 |