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The ADF Program system was obtained from Scientific Computing and Modelling, Department of Theoretical Chemistry, Vrije Universiteit, 1081 HV Amsterdam, The Netherlands. For details of basis sets, grids for numerical integrations, etc., the reader is referred to the program manual obtainable from this source.
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For instance, DFT prefers low- or intermediate-spin states for some five-coordinate iron(III) porphyrins, for which high-spin states are expected.
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To be published
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Kozlowski, P.; Rush, T. S., III; Jarzecki, A. A.; Zgierski, M. Z.; Chase, B.; Piffar, C.; Ye, B.-H.; Li, X.-Y.; Pulay, P.; Spiro, T. G. To be published.
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Kozlowski, P.1
Rush III, T.S.2
Jarzecki, A.A.3
Zgierski, M.Z.4
Chase, B.5
Piffar, C.6
Ye, B.-H.7
Li, X.-Y.8
Pulay, P.9
Spiro, T.G.10
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