24 benI ... Nm3 2.00From 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 2.0) Tags: X-bond, iodine Structure:
25
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 -7.203817871 -0.002258009 5.499220533 C -8.053473871 1.032811991 4.938114533 C -7.823289871 -1.306374009 5.345235533 C -6.931836871 0.268283991 6.899532533 H -7.850440871 0.283369991 7.505661533 H -6.268262871 -0.497618009 7.297627533 H -6.438603871 1.234086991 6.996174533 H -9.030106871 1.087227991 5.442785533 H -7.562052871 1.999814991 5.031685533 H -8.221941871 0.834249991 3.880950533 H -8.788054871 -1.372495009 5.870907533 H -7.991285871 -1.508892009 4.288761533 H -7.161116871 -2.074720009 5.740850533 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -0.242 |