21 benI ... acetone 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:
22
C -0.436019870 -0.000001503 1.035407288 C 0.589762206 -0.000013214 1.978500062 C 1.922247312 -0.000006201 1.571695588 C 2.228266034 -0.000021972 0.212569121 C 1.211087138 -0.000006405 -0.740153580 H -1.469242030 -0.000001950 1.352224613 H 0.343101091 -0.000008425 3.031629685 H 2.714694228 0.000011502 2.307032918 H 3.260261396 -0.000026554 -0.111551520 H 1.450707808 -0.000010108 -1.793985522 C -0.120402824 0.000022122 -0.323575940 I -1.658224104 0.000221203 -1.738019970 O -3.657388363 -0.000096900 -3.550643190 C -3.508066746 0.003818050 -4.760557874 C -2.121195308 0.013975212 -5.363587131 C -4.711540413 -0.001469103 -5.676961401 H -1.588486534 0.891376998 -5.000218506 H -1.577526689 -0.858436774 -5.004458584 H -2.128126161 0.016567084 -6.448869422 H -5.323718295 0.870174823 -5.452157750 H -5.312819838 -0.881721405 -5.456329447 H -4.447495667 0.002685739 -6.729628807 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -1.444 |