31 trifluorometOH ... wat 1.00From 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 1.0) Tags: H-bond(O-O), fluorine Structure:
9
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 1.920589925 0.322170410 -0.005895775 H 2.375268113 -0.048971761 -0.765825972 H 2.375275210 -0.049941583 0.753560100 save structure as file.. |
method | counterpoise corrected | remark | value |
CCSD(T)/CBS | yes | -9.598 |