24 benI ... Nm3 1.25From 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 1.25) 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 -5.253982074 -0.002047263 4.387443283 C -6.103638074 1.033022737 3.826337283 C -5.873454074 -1.306163263 4.233458283 C -4.982001074 0.268494737 5.787755283 H -5.900605074 0.283580737 6.393884283 H -4.318427074 -0.497407263 6.185850283 H -4.488768074 1.234297737 5.884397283 H -7.080271074 1.087438737 4.331008283 H -5.612217074 2.000025737 3.919908283 H -6.272106074 0.834460737 2.769173283 H -6.838219074 -1.372284263 4.759130283 H -6.041450074 -1.508681263 3.176984283 H -5.211281074 -2.074509263 4.629073283 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -3.205 |