24 benI ... Nm3 0.90From 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 0.9) 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 -4.344005971 -0.001948909 3.868583833 C -5.193661971 1.033121091 3.307477833 C -4.963477971 -1.306064909 3.714598833 C -4.072024971 0.268593091 5.268895833 H -4.990628971 0.283679091 5.875024833 H -3.408450971 -0.497308909 5.666990833 H -3.578791971 1.234396091 5.365537833 H -6.170294971 1.087537091 3.812148833 H -4.702240971 2.000124091 3.401048833 H -5.362129971 0.834559091 2.250313833 H -5.928242971 -1.372185909 4.240270833 H -5.131473971 -1.508582909 2.658124833 H -4.301304971 -2.074410909 4.110213833 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -4.394 |