24 benI ... Nm3 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, 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 -4.733980321 -0.001991059 4.090943383 C -5.583636321 1.033078941 3.529837383 C -5.353452321 -1.306107059 3.936958383 C -4.461999321 0.268550941 5.491255383 H -5.380603321 0.283636941 6.097384383 H -3.798425321 -0.497351059 5.889350383 H -3.968766321 1.234353941 5.587897383 H -6.560269321 1.087494941 4.034508383 H -5.092215321 2.000081941 3.623408383 H -5.752104321 0.834516941 2.472673383 H -6.318217321 -1.372228059 4.462630383 H -5.521448321 -1.508625059 2.880484383 H -4.691279321 -2.074453059 4.332573383 save structure as file.. |
method | counterpoise corrected | remark | value |
CCSD(T)/CBS | yes | -5.461 |