24 benI ... Nm3 0.95From 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 0.95) Tags: X-bond, iodine Structure:
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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 -4.473997421 -0.001962959 3.942703683 C -5.323653421 1.033107041 3.381597683 C -5.093469421 -1.306078959 3.788718683 C -4.202016421 0.268579041 5.343015683 H -5.120620421 0.283665041 5.949144683 H -3.538442421 -0.497322959 5.741110683 H -3.708783421 1.234382041 5.439657683 H -6.300286421 1.087523041 3.886268683 H -4.832232421 2.000110041 3.475168683 H -5.492121421 0.834545041 2.324433683 H -6.058234421 -1.372199959 4.314390683 H -5.261465421 -1.508596959 2.732244683 H -4.431296421 -2.074424959 4.184333683 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -5.515 |