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. Author manuscript; available in PMC: 2014 Mar 13.
Published in final edited form as: J Chem Theory Comput. 2013 Jan 9;9(3):1417–1427. doi: 10.1021/ct3010134

Table 3.

Cluster binding energies for each method and mDC and DFTB2 root mean square values. All energies are kcal mol−1. Coordinate rms values (a.u.) are relative to the structure before geometry optimization, which are the DFTB2 isolated waters superimposed onto the optimized MP2 cluster geometry.

Cluster ΔE
rms
MP2 MP2+CP 〈MP2〉 mDC DFTB2 mDC DFTB2
(H2O)2 −6.13 −4.47 −5.30 −5.83 −3.32 0.03 0.19
(H2O)3 uud −17.92 −13.88 −15.90 −15.11 −9.62 0.20 0.31
(H2O)3 uuu −17.11 −13.28 −15.19 −13.93 −8.79 0.26 0.31
(H2O)4 1_udud −31.57 −24.35 −27.96 −26.87 −17.69 0.17 0.16
(H2O)4 2_uudd −30.53 −23.40 −26.97 −25.75 −16.94 0.18 0.22
(H2O)4 6 −24.15 −18.34 −21.25 −20.81 −13.07 0.40 0.75
(H2O)4 7 −24.07 −18.27 −21.17 −20.60 −13.53 0.48 2.03
(H2O)4 8 −18.99 −13.50 −16.25 −18.37 −10.25 0.17 0.11
(H2O)5 Puckered_ring −41.93 −32.10 −37.01 −35.53 −23.03 0.20 0.39
(H2O)5 Envelope −40.35 −30.78 −35.57 −34.10 −23.03 1.08 1.23
(H2O)5 Tetramer_trimer −40.15 −30.87 −35.51 −34.16 −22.37 0.23 0.32
(H2O)5 Tricycle −39.08 −29.94 −34.51 −32.61 −22.47 0.34 0.96
(H2O)5 Tetramer_1 −37.55 −28.58 −33.06 −32.03 −20.75 0.20 0.53
(H2O)5 Double_trimer −35.66 −27.38 −31.52 −29.91 −19.21 0.37 0.66
(H2O)5 Cage −33.05 −24.63 −28.84 −29.34 −18.87 0.18 0.21
(H2O)6 Prism −52.18 −39.92 −46.05 −44.54 −29.60 0.20 0.21
(H2O)6 Chair −52.02 −40.01 −46.01 −44.38 −28.23 0.26 0.21
(H2O)6 Book −51.75 −39.64 −45.69 −43.79 −28.88 0.26 0.31
(H2O)6 Open_bag −51.47 −39.22 −45.34 −43.31 −28.67 0.28 0.37
(H2O)6 Prism_book −51.09 −38.66 −44.87 −42.96 −28.53 0.42 0.54
(H2O)6 Boat −50.83 −38.86 −44.85 −43.22 −27.59 0.42 0.23
(H2O)6 Twisted_boat −50.80 −38.91 −44.85 −43.14 −27.73 0.41 1.80
(H2O)6 Intermediate_bag −50.73 −38.71 −44.72 −42.93 −27.88 1.35 1.33
(H2O)6 Double_tetramer −50.70 −39.26 −44.98 −42.45 −28.10 0.47 0.42
(H2O)6 Pentamer_down_1 −50.68 −38.85 −44.77 −43.07 −27.87 0.32 0.54
(H2O)6 Pentamer_planar_1 −50.47 −38.66 −44.57 −43.24 −27.80 0.50 0.39
(H2O)6 Cage −50.31 −38.61 −44.46 −42.60 −28.52 0.28 0.45
(H2O)6 Double_envelope −48.83 −37.59 −43.21 −41.84 −27.35 0.37 0.41
(H2O)6 Tetramer_trimer −48.80 −37.53 −43.16 −40.92 −26.74 0.34 0.65
(H2O)6 Tricycle_1a −47.65 −36.35 −42.00 −40.40 −27.54 0.35 1.18
(H2O)6 Closed_bag −47.08 −35.93 −41.50 −40.10 −26.32 0.37 0.51
(H2O)6 Tricycle_1b −46.79 −35.45 −41.12 −39.96 −26.33 0.22 0.69
(H2O)6 Triple_trimer −43.01 −33.13 −38.07 −36.10 −27.67 0.46 2.88