Challenging Density Functional Theory Calculations with Hemes and Porphyrins
Abstract
:1. Introduction
2. Results
2.1. Case Study 1
2.2. Case Study 2
2.3. Case Study 3
2.4. Case Study 4
3. Conclusions
Acknowledgments
Conflicts of Interest
References
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Compound 1 | Δ{HOMO − (HOMO − 1)} | Δ{(LUMO + 1) − (LUMO)} | Δ{LUMO − HOMO} |
---|---|---|---|
Ga(III)-PPIX | 0.109 | ~0 | 23.20 |
Zn(II)-PPIX | 0.054 | ~0 | 23.70 |
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De Visser, S.P.; Stillman, M.J. Challenging Density Functional Theory Calculations with Hemes and Porphyrins. Int. J. Mol. Sci. 2016, 17, 519. https://doi.org/10.3390/ijms17040519
De Visser SP, Stillman MJ. Challenging Density Functional Theory Calculations with Hemes and Porphyrins. International Journal of Molecular Sciences. 2016; 17(4):519. https://doi.org/10.3390/ijms17040519
Chicago/Turabian StyleDe Visser, Sam P., and Martin J. Stillman. 2016. "Challenging Density Functional Theory Calculations with Hemes and Porphyrins" International Journal of Molecular Sciences 17, no. 4: 519. https://doi.org/10.3390/ijms17040519