water-7-BI2From 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=2-32) Tags: h-bond, water-cluster Structure:
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O 2.15434 -1.32250 1.41450 H 1.31524 -0.90320 1.11130 H 2.01794 -2.26820 1.27690 O 1.68104 1.42490 -1.27180 H 1.79084 2.38180 -1.21620 H 2.54334 1.04920 -0.98170 O 3.84724 0.06080 -0.24700 H 4.59054 0.42360 0.24950 H 3.35524 -0.49660 0.39970 O -0.02386 -0.00710 0.33920 H 0.49234 0.58420 -0.25590 H -0.53226 -0.59570 -0.26660 O -3.85936 -0.14050 -0.37470 H -4.36976 0.53450 -0.83820 H -3.39306 0.34810 0.34200 O -2.25326 1.16370 1.44210 H -1.38166 0.80570 1.15210 H -2.28866 0.99940 2.39240 O -1.65226 -1.50810 -1.29080 H -2.51316 -1.05900 -1.13050 H -1.52076 -1.47500 -2.24620 save structure as file.. |
| method | counterpoise corrected | remark | value |
| MP2/CBS/CBS | no | -53.63 | |
| MP2/aug-cc-pVDZ | no | -56.27 | |
| MP2/aug-cc-pVTZ | no | -55.78 | |
| MP2/aug-cc-pVQZ | no | -54.83 | |
| CCSD(T)/CBS/CBS | no | -53.33 |