31 trifluorometOH ... wat 0.80From 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 0.8) Tags: H-bond(O-O), fluorine Structure:
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O -0.822589646 0.130751992 -0.004670180 H 0.151322978 0.236946671 -0.005208468 C -1.094495060 -1.171586630 -0.000235811 F -2.408360005 -1.348046797 0.002362133 F -0.590968467 -1.812045684 -1.074390844 F -0.587525050 -1.805322781 1.076316471 O 1.566836420 0.305130474 -0.005758352 H 2.021514608 -0.066011697 -0.765688549 H 2.021521705 -0.066981519 0.753697523 save structure as file.. |
| method | counterpoise corrected | remark | value |
| CCSD(T)/CBS | yes | -4.935 |