24 benI ... Nm3 0.85From 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 0.85) 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 -4.214014521 -0.001934859 3.794463983 C -5.063670521 1.033135141 3.233357983 C -4.833486521 -1.306050859 3.640478983 C -3.942033521 0.268607141 5.194775983 H -4.860637521 0.283693141 5.800904983 H -3.278459521 -0.497294859 5.592870983 H -3.448800521 1.234410141 5.291417983 H -6.040303521 1.087551141 3.738028983 H -4.572249521 2.000138141 3.326928983 H -5.232138521 0.834573141 2.176193983 H -5.798251521 -1.372171859 4.166150983 H -5.001482521 -1.508568859 2.584004983 H -4.171313521 -2.074396859 4.036093983 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -1.702 |