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27. C. Lee, W. Yang, R.G. Parr, Development of the Colle-Salvetti correlation-energy formula into
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28. J.P. Foster, F. Weinhold, Natural hybrid orbitals. J. Am. Chem. Soc. 102, 7211–7218 (1980)
29. J. Tomasi, B. Mennucci, R. Cammi, Quantum mechanical continuum solvation models. Chem.
Rev. 105, 2999–3093 (2005)
30. J.L. Pascual-Ahuir, E. Silla, and I. Tuñon, GEPOL: an improved description of molecular
surfaces. III. A new algorithm for the computation of a solvent-excluding surface. J. Comput.
Chem. 15, 1127–1138 (1994)
31. A. Pasquarello, I. Petri, P.S. Salmon, O. Parisel, R. Car, É. Tóth, D.H. Powell, H.E. Fischer,
L. Helm, A.E. Merbach, First solvation shell of the Cu(II) aqua ion: evidence for fivefold
coordination. Science 291, 856–859 (2001)
32. V.S. Bryantsev, M.S. Diallo, A.C.T. van Duin, W.A. Goddard III, Hydration of copper(II): new
insights from density functional theory and the COSMO solvation model. J. Phys. Chem. A
112, 9104–9112 (2008)
33. A.V. Marenich, C.J. Cramer, D.G. Truhlar, Universal solvation model based on solute electron
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34. W.A. Donald, E.R. Williams, An improved cluster pair correlation method for obtaining the
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2 Dopachrome Conversion
25. M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, G.
Scalmani, V. Barone, B. Mennucci, G.A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H.P.
Hratchian, A.F. Izmaylov, J. Bloino, G. Zheng, J.L. Sonnenberg, M. Hada, M. Ehara, K. Toyota,
R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J.A.
Montgomery, Jr., J.E. Peralta, F. Ogliaro, M. Bearpark, J.J. Heyd, E. Brothers, K.N. Kudin,
V.N. Staroverov, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S.S.
Iyengar, J. Tomasi, M. Cossi, N. Rega, J.M. Millam, M. Klene, J.E. Knox, J.B. Cross, V.
Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R.E. Stratmann, O. Yazyev, A.J. Austin, R.
Cammi, C. Pomelli, J.W. Ochterski, R.L. Martin, K. Morokuma, V.G. Zakrzewski, G.A. Voth,
P. Salvador, J.J. Dannenberg, S. Dapprich, A.D. Daniels, Ö. Farkas, J.B. Foresman, J.V. Ortiz,
J. Cioslowski, D.J. Fox, Gaussian 09, Revision C. 01 (Gaussian, Inc., Wallingford CT, 2009)
26. A.D. Becke, Density-functional thermochemistry. III. The role of exact exchange. J. Chem.
Phys. 98, 5648–5652 (1993)
27. C. Lee, W. Yang, R.G. Parr, Development of the Colle-Salvetti correlation-energy formula into
a functional of the electron density. Phys. Rev. B 37, 785–789 (1988)
28. J.P. Foster, F. Weinhold, Natural hybrid orbitals. J. Am. Chem. Soc. 102, 7211–7218 (1980)
29. J. Tomasi, B. Mennucci, R. Cammi, Quantum mechanical continuum solvation models. Chem.
Rev. 105, 2999–3093 (2005)
30. J.L. Pascual-Ahuir, E. Silla, and I. Tuñon, GEPOL: an improved description of molecular
surfaces. III. A new algorithm for the computation of a solvent-excluding surface. J. Comput.
Chem. 15, 1127–1138 (1994)
31. A. Pasquarello, I. Petri, P.S. Salmon, O. Parisel, R. Car, É. Tóth, D.H. Powell, H.E. Fischer,
L. Helm, A.E. Merbach, First solvation shell of the Cu(II) aqua ion: evidence for fivefold
coordination. Science 291, 856–859 (2001)
32. V.S. Bryantsev, M.S. Diallo, A.C.T. van Duin, W.A. Goddard III, Hydration of copper(II): new
insights from density functional theory and the COSMO solvation model. J. Phys. Chem. A
112, 9104–9112 (2008)
33. A.V. Marenich, C.J. Cramer, D.G. Truhlar, Universal solvation model based on solute electron
density and on a continuum model of the solvent defined by the bulk dielectric constant and
atomic surface tensions. J. Phys. Chem. 114, 6378–6396 (2009)
34. W.A. Donald, E.R. Williams, An improved cluster pair correlation method for obtaining the
absolute proton hydration energy and enthalpy evaluated with an expanded data set. J. Phys.
Chem. B 114, 13189–13200 (2010)
35. W.M. Haynes, CRC Handbook of Chemistry and Physics, 91st edn (2010–2011)