water-5-FR-BFrom Dataset: Water Clusters - updatedDataset reference: Temelso, B., Archer, K.A., Shields, G. C. J. Phys. Chem. A, 115(43), 12034-12046 (2011) Optimization level: MP2/aug-cc-pVDZ (Actually used RI-MP2, but the difference b/n RI-MP2 and MP2 binding energies was less than 0.06 kcal/mol for (H2O)n=2-21) Tags: h-bond, water-cluster Structure:
15
O -1.32243 0.59037 0.90663 H -1.45523 -0.20793 0.33723 H -2.04913 0.57577 1.54073 O -1.39863 -1.63223 -0.64977 H -0.44823 -1.89543 -0.67967 H -1.64863 -1.52953 -1.57657 O 1.30577 -2.00243 -0.72337 H 1.80877 -2.69053 -0.27147 H 1.55767 -1.16063 -0.27377 O 1.60977 0.35717 0.62673 H 1.46147 1.16127 0.09423 H 0.78327 0.32217 1.13713 O 0.16347 2.58237 -0.45147 H 0.16867 3.44907 -0.02697 H -0.53653 2.08057 0.01033 save structure as file.. |
method | counterpoise corrected | remark | value |
MP2/CBS/CBS | no | -34.95 | |
MP2/aug-cc-pVDZ | no | -36.47 | |
MP2/aug-cc-pVTZ | no | -36.17 | |
MP2/aug-cc-pVQZ | no | -35.63 | |
CCSD(T)/CBS/CBS | no | -34.88 |