water-7-CH3From 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=2-35) Tags: h-bond, water-cluster Structure:
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O -3.17147 -1.67496 -0.17623 H -3.64347 -2.16636 0.50747 H -3.33107 -0.73216 0.04267 O -3.19637 1.06124 0.38227 H -2.27587 1.33204 0.18927 H -3.74567 1.72974 -0.04423 O -0.37767 -1.31486 0.08317 H -1.29897 -1.62136 -0.03443 H -0.42857 -0.35856 -0.09933 O 3.44023 0.09734 0.11807 H 4.13243 0.23714 -0.53943 H 2.97613 -0.72586 -0.17433 O 1.81113 2.18974 0.69387 H 1.89463 2.35434 1.64107 H 2.42843 1.43974 0.50917 O -0.54297 1.51854 -0.40783 H -0.41057 1.75414 -1.33473 H 0.28303 1.82294 0.04957 O 2.07143 -2.10876 -0.70033 H 2.26073 -2.92116 -0.21473 H 1.12443 -1.91286 -0.49093 save structure as file.. |
method | counterpoise corrected | remark | value |
MP2/CBS/CBS | no | -53.39 | |
MP2/aug-cc-pVDZ | no | -55.76 | |
MP2/aug-cc-pVTZ | no | -55.37 | |
MP2/aug-cc-pVQZ | no | -54.51 | |
CCSD(T)/CBS/CBS | no | -53.08 |