Home Features All Datasets Advanced search How to cite FAQ Contact

water-7-HM1

From Dataset: Water Clusters - updated

Dataset 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=2-38)

Tags: h-bond, water-cluster


Structure:

21

O         -0.30394        2.87899       -0.21086
H          0.46766        2.30249       -0.43616
H         -0.32334        3.54579       -0.90776
O          3.44096       -0.14251        1.04714
H          3.33176       -0.17961        2.00514
H          2.82066       -0.81011        0.69584
O          1.77686        1.27199       -0.85476
H          1.51856        0.33669       -0.95096
H          2.48776        1.20089       -0.19336
O         -0.76484       -2.71371        0.02914
H         -0.89374       -3.22091        0.83934
H         -1.53974       -2.10211       -0.01336
O         -2.89604       -1.05001       -0.06646
H         -3.48214       -1.08721       -0.83166
H         -2.77334       -0.08671        0.11144
O          1.60516       -1.58001       -0.57126
H          0.74966       -2.01621       -0.33246
H          1.98196       -2.13551       -1.26496
O         -2.61344        1.60419        0.42054
H         -1.77544        2.06579        0.17524
H         -2.81504        1.91789        1.31014

save structure as file..
Energies:

method counterpoise corrected remark value
MP2/CBS/CBS no -52.7
MP2/aug-cc-pVDZ no -54.8
MP2/aug-cc-pVTZ no -54.39
MP2/aug-cc-pVQZ no -53.64
CCSD(T)/CBS/CBS no -52.35