02 Water ... MeOH (1.25)From Dataset: S66x8: Dissociation curves for the S66 datasetDataset reference: Řezáč, J., Riley, K.E., Hobza, P., J. Chem. Theory Comput. (2011), DOI: 10.1021/ct2002946 Optimization level: MP2/cc-pVTZ (intermolecular distance scaled by 1.25) Tags: h-bond Structure:
9
O -0.525329794 -0.050971084 -0.314516861 H -0.942006633 0.747901631 0.011252816 H 0.403696525 0.059785981 -0.073568368 O 2.849604196 0.041520811 0.112376315 H 3.217587020 -0.530556592 0.789904642 C 3.314609267 -0.430109105 -1.149782795 H 2.883792172 0.220984586 -1.902896827 H 4.400572954 -0.379316244 -1.224094723 H 2.986266649 -1.449978602 -1.348863429 save structure as file.. |
method | counterpoise corrected | remark | value |
CCSD(T)/CBS | yes | -3.94 |