water-10-PP2From 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=2-47) Tags: h-bond, water-cluster Structure:
30
O -0.66588 -1.94178 1.76176 H -1.00808 -2.21678 0.89256 H -1.13178 -1.08648 1.91846 O -1.43918 -2.15038 -1.03554 H -1.95778 -1.31328 -1.09084 H -1.95688 -2.80888 -1.51464 O 1.34492 -1.69238 -1.44034 H 0.39122 -1.89928 -1.39394 H 1.65712 -1.81248 -0.52144 O -0.66748 2.09072 -1.34414 H 0.17662 1.72452 -1.67694 H -0.44648 2.40862 -0.44594 O 1.81452 0.88392 -1.91874 H 1.63092 -0.09228 -1.83424 H 2.38192 0.97722 -2.69364 O 1.92252 -1.60128 1.33186 H 2.42282 -2.18538 1.91456 H 0.96272 -1.72288 1.58666 O -2.60158 0.32662 -0.98624 H -1.89388 1.00062 -1.20204 H -3.39168 0.62152 -1.45544 O 2.30162 1.15842 0.88866 H 2.26422 0.21382 1.14246 H 2.33392 1.13612 -0.08674 O 0.03862 2.48092 1.36376 H 0.22962 3.27372 1.87956 H 0.90582 1.99572 1.28536 O -1.94918 0.49802 1.86786 H -2.36858 0.50602 0.98936 H -1.30068 1.22692 1.81796 save structure as file.. |
| method | counterpoise corrected | remark | value |
| MP2/CBS/CBS | no | -93.01 | |
| MP2/aug-cc-pVDZ | no | -99.08 | |
| MP2/aug-cc-pVTZ | no | -97.76 | |
| MP2/aug-cc-pVQZ | no | -95.65 | |
| CCSD(T)/CBS/CBS | no | -92.89 |