Assessment of Double-Hybrid Functionals for the Vertical Excitation Energies of Porphyrins
Wissam Helal, Rahma Sarayra, Ahmad S. Barham, Ali Elrashidi · 2026
Read Assessment of Double-Hybrid Functionals for the Vertical Excitation Energies of Porphyrins by Wissam Helal, Rahma Sarayra, Ahmad S. Barham, Ali Elrashidi (2026) in the Tower of Babel, a free online library of public-domain works preserved in clean, searchable text. No sign-up. The full text is served as a plain-text file at a predictable URL, where text is present: https://antarctic-labs.com/tower-of-babel/pmc-13567032.txt.
Description
Porphyrins, the ring-shaped molecules behind blood and chlorophyll chemistry, absorb light in bands that modelers struggle to predict exactly. Wissam Helal, Rahma Sarayra, Ahmad Barham, and Ali Elrashidi benchmarked computer methods in 2026 for those band energies. They tested twenty-eight advanced density functionals on thirteen porphyrins and metal-bearing variants, comparing results with measured spectra.
One method gave the most balanced match across the three bands, with tiny average errors. Three others also stayed below a tenth of an electron volt everywhere. Some variants nailed the strong band yet drifted badly on the weaker ones. Agreement with experiment also did not guarantee agreement with high-level theory. The authors stress judging each band on its own when choosing a method.
Catalog record
| CREATOR | Wissam Helal, Rahma Sarayra, Ahmad S. Barham, Ali Elrashidi |
|---|---|
| YEAR | 2026 |
| COLLECTION | PAPERS |
| FORMAT | TXT |
| FILE SIZE | 55 KB |
| VERSION | 1.0 |
| LICENSE | CC BY 4.0 |
| RIGHTS | CC BY |
| SOURCE | Europe PMC |