| Author(s) |
Karton, Amir
Chan, Bun
|
| Publication Date |
2023-08
|
| Abstract |
<p>We obtain CCSD(T) isomerization energies for 335 polycyclic aromatic hydrocarbons by means of the G4(MP2) thermochemical protocol. We use this large and diverse dataset of isomerization energies for identifying a-priori indicators for energetic instability and benchmarking DFT and semiempirical methods. We find that dipole moments above 1.0 D, HOMO-LUMO gaps below 2.0 eV, and q<i><sub>neg,avg</sub></i> values below –0.06 e indicate energetic instability. Surprisingly, the local density approximation SVWN5 method attains a mean absolute deviation (MAD) of merely 3.8 kJ/mol and outperforms many functionals from higher rungs of Jacob's Ladder. PBE0-D4 is the best performer with a MAD of 2.8 kJ/mol.</p>
|
| Citation |
Chemical Physics Letters, v.824, p. 1-6
|
| ISSN |
1873-4448
0009-2614
|
| Link | |
| Publisher |
Elsevier BV
|
| Title |
PAH335 – A diverse database of highly accurate CCSD(T) isomerization energies of 335 polycyclic aromatic hydrocarbons
|
| Type of document |
Journal Article
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| Entity Type |
Publication
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