24 benI ... Nm3 1.50From 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 1.5) 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 -5.903903371 -0.002117509 4.758022033 C -6.753559371 1.032952491 4.196916033 C -6.523375371 -1.306233509 4.604037033 C -5.631922371 0.268424491 6.158334033 H -6.550526371 0.283510491 6.764463033 H -4.968348371 -0.497477509 6.556429033 H -5.138689371 1.234227491 6.254976033 H -7.730192371 1.087368491 4.701587033 H -6.262138371 1.999955491 4.290487033 H -6.922027371 0.834390491 3.139752033 H -7.488140371 -1.372354509 5.129709033 H -6.691371371 -1.508751509 3.547563033 H -5.861202371 -2.074579509 4.999652033 save structure as file.. |
method | counterpoise corrected | remark | value |
CCSD(T)/CBS | yes | -1.329 |