water-9-S4DAFrom 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=2-45) Tags: h-bond, water-cluster Structure:
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O -0.26222 -0.08049 2.32265 H -0.30532 -1.02899 2.09205 H -1.05412 0.29561 1.89225 O -1.17292 3.07631 -0.64995 H -1.67482 2.36901 -0.19165 H -1.16792 3.81911 -0.03405 O 1.18698 1.75711 -1.33585 H 1.56968 1.52111 -0.46895 H 0.40168 2.30131 -1.11455 O -2.34922 0.87891 0.60955 H -2.17362 0.09681 0.01175 H -3.30082 0.86181 0.77295 O -1.69952 -1.23869 -0.85235 H -0.99192 -1.03859 -1.49895 H -1.28122 -1.86619 -0.23155 O 0.57888 -0.59709 -2.38495 H 0.70638 -0.61169 -3.34125 H 0.79418 0.33461 -2.09415 O 2.00588 -1.82499 -0.25535 H 2.23738 -0.99859 0.21165 H 1.64718 -1.51249 -1.10945 O 2.03418 0.65941 1.14525 H 1.18588 0.46631 1.62795 H 2.63578 1.01771 1.80915 O -0.15002 -2.63939 1.08425 H -0.10942 -3.55959 1.37105 H 0.70898 -2.45829 0.61255 save structure as file.. |
| method | counterpoise corrected | remark | value |
| MP2/CBS/CBS | no | -81.68 | |
| MP2/aug-cc-pVDZ | no | -86.88 | |
| MP2/aug-cc-pVTZ | no | -85.65 | |
| MP2/aug-cc-pVQZ | no | -83.88 | |
| CCSD(T)/CBS/CBS | no | -81.46 |