We report a database consisting of the putative minima and ∼3.2 × 106 local minima lying within 5 kcal/mol from the putative minima for water clusters of sizes n = 3–25 using an improved version of the Monte Carlo temperature basin paving (MCTBP) global optimization procedure in conjunction with the ab initio based, flexible, polarizable Thole-Type Model (TTM2.1-F, version 2.1) interaction potential for water. Several of the low-lying structures, as well as low-lying penta-coordinated water networks obtained with the TTM2.1-F potential, were further refined at the Møller-Plesset second order perturbation (MP2)/aug-cc-pVTZ level of theory. In total, we have identified 3 138 303 networks corresponding to local minima of the clusters n = 3–25, whose Cartesian coordinates and relative energies can be obtained from the webpage https://sites.uw.edu/wdbase/. Networks containing penta-coordinated water molecules start to appear at n = 11 and, quite surprisingly, are energetically close (within 1–3 kcal/mol) to the putative minima, a fact that has been confirmed from the MP2 calculations. This large database of water cluster minima spanning quite dissimilar hydrogen bonding networks is expected to influence the development and assessment of the accuracy of interaction potentials for water as well as lower scaling electronic structure methods (such as different density functionals). Furthermore, it can also be used in conjunction with data science approaches (including but not limited to neural networks and machine and deep learning) to understand the properties of water, nature’s most important substance.
REFERENCES
1.
N.
Pugliano
and R. J.
Saykally
, Science
257
(5078
), 1937
–1940
(1992
).2.
J. D.
Cruzan
, L. B.
Braly
, K.
Liu
, M. G.
Brown
, J. G.
Loeser
, and R. J.
Saykally
, Science
271
(5245
), 59
–62
(1996
).3.
K.
Liu
, M. G.
Brown
, J. D.
Cruzan
, and R. J.
Saykally
, Science
271
(5245
), 62
–64
(1996
).4.
D.
Hankins
, J. W.
Moskowitz
, and F. H.
Stillinger
, J. Chem. Phys.
53
(12
), 4544
–4554
(1970
).5.
S. S.
Xantheas
and T. H.
Dunning
, Jr., J. Chem. Phys.
98
(10
), 8037
–8040
(1993
).6.
S. S.
Xantheas
and T. H.
Dunning
, Jr., J. Chem. Phys.
99
(11
), 8774
–8792
(1993
).7.
S. S.
Xantheas
, J. Chem. Phys.
100
(10
), 7523
–7534
(1994
).8.
S. S.
Xantheas
, Chem. Phys.
258
(2-3
), 225
–231
(2000
).9.
K.
Liu
, M. G.
Brown
, C.
Carter
, R. J.
Saykally
, J. K.
Gregory
and D. C.
Clary
, Nature
381
(6582
), 501
–503
(1996
);K.
Liu
, J. D.
Cruzan
, and R. J.
Saykally
, Science
271
, 929
(1996
).10.
K.
Kim
, K. D.
Jordan
, and T. S.
Zwier
, J. Am. Chem. Soc.
116
(25
), 11568
–11569
(1994
).11.
J. O.
Richardson
, C.
Perez
, S.
Lobsiger
, A. A.
Reid
, B.
Temelso
, G. C.
Shields
, Z.
Kisiel
, D. J.
Wales
, B. H.
Pate
, and S. C.
Althorpe
, Science
351
(6279
), 1310
–1313
(2016
).12.
C.
Perez
, M. T.
Muckle
, D. P.
Zaleski
, N. A.
Seifert
, B.
Temelso
, G. C.
Shields
, Z.
Kisiel
, and B. H.
Pate
, Science
336
(6083
), 897
–901
(2012
).13.
C. C.
Pradzynski
, R. M.
Forck
, T.
Zeuch
, P.
Slavicek
, and U.
Buck
, Science
337
(6101
), 1529
–1532
(2012
).14.
V.
Buch
, B.
Sigurd
, J. P.
Devlin
, U.
Buck
, and J. K.
Kazimirski
, Int. Rev. Phys. Chem.
23
(3
), 375
–433
(2007
).15.
C. C.
Pradzynski
, C. W.
Dierking
, F.
Zurheide
, R. M.
Forck
, U.
Buck
, T.
Zeuch
, and S. S.
Xantheas
, Phys. Chem. Chem. Phys.
16
(48
), 26691
–26696
(2014
).16.
T.
James
, D. J.
Wales
, and J.
Hernández-Rojas
, Chem. Phys. Lett.
415
(4-6
), 302
–307
(2005
).17.
D. J.
Wales
and J. P. K.
Doye
, J. Phys. Chem. A
101
(28
), 5111
–5116
(1997
).18.
D. J.
Wales
and M. P.
Hodges
, Chem. Phys. Lett.
286
(1-2
), 65
–72
(1998
).19.
M. P.
Hodges
and D. J.
Wales
, Chem. Phys. Lett.
324
(4
), 279
–288
(2000
).20.
S.
Maheshwary
, N.
Patel
, N.
Sathyamurthy
, A. D.
Kulkarni
, and S. R.
Gadre
, J. Phys. Chem. A
105
(46
), 10525
–10537
(2001
).21.
C. J.
Tsai
and K. D.
Jordan
, J. Phys. Chem.
97
(20
), 5208
–5210
(1993
).22.
A. M.
Tokmachev
, A. L.
Tchougreeff
, and R.
Dronskowski
, ChemPhysChem
11
(2
), 384
–388
(2010
).23.
S.
Kazachenko
and A. J.
Thakkar
, Chem. Phys. Lett.
476
(1-3
), 120
–124
(2009
).24.
S.
Kazachenko
and A. J.
Thakkar
, J. Chem. Phys.
138
(19
), 194302
(2013
).25.
J. L.
Abascal
and C.
Vega
, J. Chem. Phys.
123
(23
), 234505
(2005
).26.
J. L.
Abascal
, E.
Sanz
, R.
Garcia Fernandez
, and C.
Vega
, J. Chem. Phys.
122
(23
), 234511
(2005
).27.
G. S.
Fanourgakis
and S. S.
Xantheas
, J. Phys. Chem. A
110
(11
), 4100
–4106
(2006
).28.
G. S.
Fanourgakis
and S. S.
Xantheas
, J. Chem. Phys.
128
(7
), 074506
(2008
).29.
X.
Huang
, B. J.
Braams
, and J. M.
Bowman
, J. Phys. Chem. A
110
(2
), 445
–451
(2006
).30.
A.
Shank
, Y.
Wang
, A.
Kaledin
, B. J.
Braams
, and J. M.
Bowman
, J. Chem. Phys.
130
(14
), 144314
(2009
).31.
Y.
Wang
and J. M.
Bowman
, Chem. Phys. Lett.
491
(1-3
), 1
–10
(2010
).32.
V.
Babin
, C.
Leforestier
, and F.
Paesani
, J. Chem. Theory Comput.
9
(12
), 5395
–5403
(2013
).33.
V.
Babin
, G. R.
Medders
, and F.
Paesani
, J. Phys. Chem. Lett.
3
(24
), 3765
–3769
(2012
).34.
G. R.
Medders
, V.
Babin
, and F.
Paesani
, J. Chem. Theory Comput.
10
(8
), 2906
–2910
(2014
).35.
U. H.
Hansmann
and L. T.
Wille
, Phys. Rev. Lett.
88
(6
), 068105
(2002
).36.
L.
Zhan
, J. Z.
Chen
, and W. K.
Liu
, Phys. Rev. E
73
(1
), 015701
(2006
).37.
A.
Rakshit
and P.
Bandyopadhyay
, Comput. Theor. Chem.
1021
, 206
–214
(2013
).38.
S.
Shanker
and P.
Bandyopadhyay
, J. Phys. Chem. A
115
(42
), 11866
–11875
(2011
).39.
J. D.
Bernal
and R. H.
Fowler
, J. Chem. Phys.
1
, 515
(1933
).40.
S.
Yoo
, M. V.
Kirov
, and S. S.
Xantheas
, J. Am. Chem. Soc.
131
, 7564
–7566
(2009
).41.
K. E.
Riley
, M.
Pitonak
, P.
Jurecka
, and P.
Hobza
, Chem. Rev.
110
(9
), 5023
–5063
(2010
).42.
Y.
Zhao
and D. G.
Truhlar
, J. Chem. Theory Comput.
1
(3
), 415
–432
(2005
).43.
N.
Mardirossian
and M.
Head-Gordon
, J. Chem. Theory Comput.
12
(9
), 4303
–4325
(2016
).44.
Y.
Zhao
and D. G.
Truhlar
, J. Phys. Chem. A
109
(25
), 5656
–5667
(2005
).45.
Y.
Zhao
and D. G.
Truhlar
, Theor. Chem. Acc.
120
(1-3
), 215
–241
(2008
).46.
M.
Korth
and S.
Grimme
, J. Chem. Theory Comput.
5
(4
), 993
–1003
(2009
).47.
T.
Risthaus
and S.
Grimme
, J. Chem. Theory Comput.
9
(3
), 1580
–1591
(2013
).48.
T. H.
Dunning
, Jr., J. Chem. Phys.
90
, 1007
–1023
(1989
).49.
R. A.
Kendall
, T. H.
Dunning
, Jr., and R. J.
Harrison
, J. Chem. Phys.
96
, 6796
–6806
(1992
).50.
A.
Rakshit
, T.
Yamaguchi
, T.
Asada
, and P.
Bandyopadhyay
, RSC Adv.
7
(30
), 18401
–18417
(2017
).51.
H.
Partridge
and D. W.
Schwenke
, J. Chem. Phys.
106
, 4618
(1997
).52.
B. T.
Thole
, Chem. Phys.
59
(3
), 341
(1981
).53.
C. J.
Burnham
and S. S.
Xantheas
, J. Chem. Phys.
116
, 5115
(2002
).54.
C. J.
Burnham
and S. S.
Xantheas
, J. Chem. Phys.
116
, 1479
(2002
).55.
A.
Lagutschenkov
, G. S.
Fanourgakis
, G.
Niedner-Schatteburg
and S. S.
Xantheas
, J. Chem. Phys.
122
(19
), 194310
(2005
).56.
G. S.
Fanourgakis
, E.
Apra
, and S. S.
Xantheas
, J. Chem. Phys.
121
(6
), 2655
–2663
(2004
).57.
G. S.
Fanourgakis
and S. S.
Xantheas
, J. Chem. Phys.
124
(17
), 174504
(2006
).58.
G. S.
Fanourgakis
, G. K.
Schenter
, and S. S.
Xantheas
, J. Chem. Phys.
125
(14
), 141102
(2006
).59.
F.
Paesani
, S.
Iuchi
, and G. A.
Voth
, J. Chem. Phys.
127
(7
), 074506
(2007
).60.
C.
Møller
and M. S.
Plesset
, Phys. Rev.
46
(7
), 618
–622
(1934
).61.
M.
Valiev
, E. J.
Bylaska
, N.
Govind
, K.
Kowalski
, T. P.
Straatsma
, H. J. J.
Van Dam
, D.
Wang
, J.
Nieplocha
, E.
Apra
, and T. L.
Windus
, Comput. Phys. Commun.
181
(9
), 1477
–1489
(2010
).62.
S. S.
Xantheas
, C. J.
Burnham
, and R. J.
Harrison
, J. Chem. Phys.
116
, 1493
(2002
).63.
E.
Miliordos
, E.
Aprà
, and S. S.
Xantheas
, J. Chem. Phys.
139
(11
), 114302
(2013
).64.
E.
Miliordos
and S. S.
Xantheas
, J. Chem. Phys.
142
, 234303
(2015
).65.
T. P.
Radhakrishnan
and W. C.
Herndon
, J. Phys. Chem.
95
(26
), 10609
–10617
(1991
).66.
R. M.
Shields
, B.
Temelso
, K. A.
Archer
, T. E.
Morrell
, and G. C.
Shields
, J. Phys. Chem. A
114
(43
), 11725
–11737
(2010
).67.
P.
Qian
, W.
Song
, L.
Lu
, and Z.
Yang
, Int. J. Quantum Chem.
110
(10
), 1923
–1937
(2010
).68.
S.
Maeda
and K.
Ohno
, J. Phys. Chem. A
111
(20
), 4527
–4534
(2007
).69.
M. V.
Kirov
, G. S.
Fanourgakis
, and S. S.
Xantheas
, Chem. Phys. Lett.
461
(4-6
), 180
–188
(2008
).70.
S.
Bulusu
, S.
Yoo
, E.
Apra
, S.
Xantheas
, and X. C.
Zeng
, J. Phys. Chem. A
110
(42
), 11781
–11784
(2006
).71.
A. K.
Soper
, Chem. Phys.
258
(2
), 121
–137
(2000
).72.
F.
Sciortino
, A.
Geiger
, and H. E.
Stanley
, Nature
354
(6350
), 218
(1991
).73.
F.
Sciortino
, A.
Geiger
, and H. E.
Stanley
, J. Chem. Phys.
96
(5
), 3857
–3865
(1992
).74.
R.
Kumar
, J.
Schmidt
, and J.
Skinner
, J. Chem. Phys.
126
(20
), 204107
(2007
).75.
K.
Oka
, T.
Shibue
, N.
Sugimura
, Y.
Watabe
, B.
Winther-Jensen
, and H.
Nishide
, Sci. Rep.
9
(1
), 223
(2019
).© 2019 Author(s).
2019
Author(s)
You do not currently have access to this content.
