Table 3.
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 |