36 HI ... methanol 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: H-bond(X-O), chlorine Structure:
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I 0.494360760 0.000136728 -0.299186147 H -0.026818451 0.000009824 1.227779722 O -0.327161465 -0.000228244 3.408522591 H -1.084806899 0.000015791 3.998177575 C 0.854469977 -0.000047978 4.201478448 H 1.692480370 -0.000149391 3.511264449 H 0.923705921 0.888875091 4.828244307 H 0.923752902 -0.888741733 4.828564520 save structure as file.. |
method | counterpoise corrected | remark | value |
CCSD(T)/CBS | yes | -3.755 |