water-7-PR1From 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=2-34) Tags: h-bond, water-cluster Structure:
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O 1.62389 -0.64726 -1.49529 H 2.11569 -0.52636 -2.31689 H 0.67949 -0.71136 -1.75769 O 1.56249 1.32564 0.61141 H 1.72049 0.70634 -0.12609 H 1.11099 0.77364 1.27681 O 0.42589 -2.51026 0.41381 H -0.28131 -2.32786 -0.23379 H 1.21159 -2.20716 -0.07099 O -0.07891 -0.48796 2.15561 H -0.07611 -0.74026 3.08691 H 0.12729 -1.31416 1.65151 O -1.97441 0.60434 0.27421 H -1.59611 1.49534 0.10491 H -1.50331 0.30064 1.07201 O -0.50961 2.90064 -0.23519 H -0.51551 3.72804 0.26061 H 0.32259 2.44344 0.03581 O -1.09691 -1.10186 -1.55059 H -1.75901 -1.26506 -2.23289 H -1.50911 -0.43846 -0.92429 save structure as file.. |
| method | counterpoise corrected | remark | value |
| MP2/CBS/CBS | no | -57.41 | |
| MP2/aug-cc-pVDZ | no | -60.77 | |
| MP2/aug-cc-pVTZ | no | -59.97 | |
| MP2/aug-cc-pVQZ | no | -58.82 | |
| CCSD(T)/CBS/CBS | no | -57.37 |