24 benI ... Nm3 0.80From 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 0.8) 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 -4.084023071 -0.001920809 3.720344133 C -4.933679071 1.033149191 3.159238133 C -4.703495071 -1.306036809 3.566359133 C -3.812042071 0.268621191 5.120656133 H -4.730646071 0.283707191 5.726785133 H -3.148468071 -0.497280809 5.518751133 H -3.318809071 1.234424191 5.217298133 H -5.910312071 1.087565191 3.663909133 H -4.442258071 2.000152191 3.252809133 H -5.102147071 0.834587191 2.102074133 H -5.668260071 -1.372157809 4.092031133 H -4.871491071 -1.508554809 2.509885133 H -4.041322071 -2.074382809 3.961974133 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | 3.632 |