water-7-CA1From 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=2-39) Tags: h-bond, water-cluster Structure:
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O -0.83676 1.22972 -1.58273 H -1.64986 0.68482 -1.51773 H -0.13476 0.57292 -1.74103 O 0.48464 0.01242 2.15717 H 0.33844 0.03752 3.11057 H 0.12814 0.86902 1.80227 O 2.75224 -0.28618 0.59437 H 2.03814 -0.22968 1.26627 H 3.20934 0.56182 0.65677 O -2.88466 -0.52888 -0.90263 H -3.42036 -1.16108 -1.39603 H -2.24546 -1.07638 -0.39033 O -0.43556 2.17372 0.89827 H -0.62466 1.86532 -0.02893 H -0.02886 3.04222 0.79977 O 1.17944 -0.86188 -1.55943 H 1.87004 -0.65408 -0.88663 H 1.63764 -1.33438 -2.26513 O -0.79776 -1.86068 0.30627 H -0.12466 -1.70718 -0.38233 H -0.45466 -1.34908 1.06127 save structure as file.. |
| method | counterpoise corrected | remark | value |
| MP2/CBS/CBS | no | -55.86 | |
| MP2/aug-cc-pVDZ | no | -58.97 | |
| MP2/aug-cc-pVTZ | no | -58.28 | |
| MP2/aug-cc-pVQZ | no | -57.2 | |
| CCSD(T)/CBS/CBS | no | -55.69 |