24 benI ... Nm3 1.10From 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 1.1) 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 -4.863971771 -0.002005109 4.165063233 C -5.713627771 1.033064891 3.603957233 C -5.483443771 -1.306121109 4.011078233 C -4.591990771 0.268536891 5.565375233 H -5.510594771 0.283622891 6.171504233 H -3.928416771 -0.497365109 5.963470233 H -4.098757771 1.234339891 5.662017233 H -6.690260771 1.087480891 4.108628233 H -5.222206771 2.000067891 3.697528233 H -5.882095771 0.834502891 2.546793233 H -6.448208771 -1.372242109 4.536750233 H -5.651439771 -1.508639109 2.954604233 H -4.821270771 -2.074467109 4.406693233 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -4.955 |