Effective simulation of biological systems: Choice of density functional and basis set for heme-containing complexes
Author:
Publisher
Elsevier BV
Subject
Physical and Theoretical Chemistry,General Physics and Astronomy
Reference34 articles.
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4. Comparison of density functionals for energy and structural differences between the high- [5T2g: (t2g)4(eg)2] and low- [1A1g: (t2g)6(eg)0] spin states of the hexaquoferrous cation [Fe(H2O)6]2+
5. S. Shaik, D. Kumar, S.P. de Visser, A. Altun, W. Thiel, Chem. Rev. 105 (2205) 2279.
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