water-8-S4From 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=2-43) Tags: h-bond, water-cluster Structure:
24
O 0.84655 -2.10531 0.59999 H 0.99245 -1.44791 1.30769 H 1.32325 -1.72891 -0.16551 O 0.87565 0.17219 2.31999 H -0.09175 0.35289 2.16799 H 1.02645 0.30159 3.26419 O -1.73385 -1.78091 -0.02131 H -0.80555 -2.04021 0.22869 H -2.25635 -2.59151 0.01019 O -1.64905 0.59669 1.54999 H -1.88565 -0.22601 1.07929 H -1.57405 1.25849 0.83499 O 1.71865 1.59199 0.00539 H 1.56355 1.22939 0.89949 H 0.86265 1.99989 -0.22951 O -0.91445 -0.08521 -2.15541 H -1.31425 -0.75491 -1.56681 H 0.03335 -0.32201 -2.16361 O 1.83605 -0.55991 -1.57541 H 1.91795 0.27319 -1.03591 H 2.63995 -0.61471 -2.10621 O -0.97695 2.17169 -0.72401 H -1.01915 1.40259 -1.35521 H -1.41555 2.90689 -1.16901 save structure as file.. |
| method | counterpoise corrected | remark | value |
| MP2/CBS/CBS | no | -72.64 | |
| MP2/aug-cc-pVDZ | no | -77.36 | |
| MP2/aug-cc-pVTZ | no | -76.19 | |
| MP2/aug-cc-pVQZ | no | -74.6 | |
| CCSD(T)/CBS/CBS | no | -72.56 |