24 benI ... Nm3 1.00From 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 1.0) Tags: X-bond, iodine Structure:
25
C 1.037288 0.000539 -0.582102 C -0.176487 -0.000271 0.102715 C -0.183174 -0.000518 1.498133 C 1.019880 0.000040 2.205172 C 2.228616 0.000848 1.511505 C 2.241753 0.001096 0.118273 I -2.004073 -0.001696 2.534377 H 1.013157 -0.000135 3.286244 H 3.159115 0.001279 2.063225 H 3.181398 0.001715 -0.416415 H 1.038283 0.000729 -1.663869 H -1.109304 -0.000688 -0.443732 N -4.603902 -0.001977 4.016774 C -5.453558 1.033093 3.455668 C -5.223374 -1.306093 3.862789 C -4.331921 0.268565 5.417086 H -5.250525 0.283651 6.023215 H -3.668347 -0.497337 5.815181 H -3.838688 1.234368 5.513728 H -6.430191 1.087509 3.960339 H -4.962137 2.000096 3.549239 H -5.622026 0.834531 2.398504 H -6.188139 -1.372214 4.388461 H -5.391370 -1.508611 2.806315 H -4.561201 -2.074439 4.258404 save structure as file.. |
method | counterpoise corrected | remark | value |
CCSD(T)/CBS | yes | -5.732 |