water-7-CH1From 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=2-41) Tags: h-bond, water-cluster Structure:
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O -0.10640 -1.53530 -1.02361 H 0.16770 -2.01060 -1.81801 H 0.59730 -1.73230 -0.35271 O -2.82020 -1.44120 -0.40071 H -1.86530 -1.58890 -0.56901 H -3.01590 -1.94610 0.39779 O -3.03220 1.32670 -0.49831 H -3.09160 0.34840 -0.44151 H -3.66660 1.57200 -1.18301 O -0.28680 1.36160 -1.12481 H -1.23720 1.47350 -0.91461 H -0.17790 0.39450 -1.17331 O 1.47940 2.39570 0.64099 H 0.81090 2.06620 -0.01271 H 0.96580 2.88780 1.29279 O 3.01880 0.34290 1.47899 H 2.47190 1.12050 1.20159 H 3.90800 0.54110 1.16129 O 1.85680 -1.97840 0.74869 H 2.31090 -1.14010 1.01709 H 1.71270 -2.45790 1.57319 save structure as file.. |
method | counterpoise corrected | remark | value |
MP2/CBS/CBS | no | -54.76 | |
MP2/aug-cc-pVDZ | no | -57.26 | |
MP2/aug-cc-pVTZ | no | -56.82 | |
MP2/aug-cc-pVQZ | no | -55.91 | |
CCSD(T)/CBS/CBS | no | -54.38 |