water-5-CYCFrom 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=2-16) Tags: h-bond, water-cluster Structure:
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O -1.25876 -1.92002 -0.34906 H -1.63856 -1.06322 -0.04126 H -1.79946 -2.17022 -1.10806 O -2.21496 0.50378 0.45924 H -1.49466 1.17408 0.52224 H -2.69616 0.57528 1.29204 O -0.10936 2.26268 0.56254 H 0.13574 2.70198 1.38584 H 0.71374 1.79938 0.27624 O 2.12914 0.90148 -0.20406 H 1.92084 -0.04832 -0.37116 H 2.57754 1.19728 -1.00576 O 1.43694 -1.69192 -0.67766 H 0.46344 -1.81652 -0.57636 H 1.83454 -2.40572 -0.16476 save structure as file.. |
method | counterpoise corrected | remark | value |
MP2/CBS/CBS | no | -36.38 | |
MP2/aug-cc-pVDZ | no | -37.68 | |
MP2/aug-cc-pVTZ | no | -37.56 | |
MP2/aug-cc-pVQZ | no | -37.05 | |
CCSD(T)/CBS/CBS | no | -36.01 |