Citation: Bingwei Wang, Yihong Ding, Xiao Tian. Benchmarking model chemistry composite calculations for vertical ionization potential of molecular systems[J]. Chinese Chemical Letters, ;2025, 36(2): 109721. doi: 10.1016/j.cclet.2024.109721 shu

Benchmarking model chemistry composite calculations for vertical ionization potential of molecular systems

Bingwei Wang ^a ,
Yihong Ding ^{a, c, *,} ,
Xiao Tian ^{b, *,}

a.
Key Laboratory of Carbon Materials of Zhejiang Province, Wenzhou Key Lab of Advanced Energy Storage and Conversion, Zhejiang Province Key Lab of Leather Engineering, College of Chemistry and Materials Engineering, Wenzhou University, Wenzhou 325035, China
b.
School of Mathematics and Science, Hebei GEO University, Shijiazhuang 050031, China
c.
Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130023, China

yhdd@wzu.edu.cn

yhdd@jlu.edu.cn

tianxiao@hgu.edu.cn

Received Date: 25 January 2024
Revised Date: 24 February 2024
Accepted Date: 1 March 2024
Available Online: 5 March 2024

Figures(4)

In chemical science, the vertical ionization potential (VIP) is a crucial metric for understanding the electronegativity, hardness and softness of chemical material systems as well as the electronic structure and stability of molecules. Ever since the last century, the model chemistry composite methods have witnessed tremendous developments in computing the thermodynamic properties as well as the barrier heights. However, their performance in realm of the vertical electron processes of molecular systems has been rarely explored. In this study, we for the first time benchmarked the model chemistry composite methods (e.g., CBS-QB3, G4 and W1BD) in comparison with the commonly used Koopmans's theorem (KT), electron propagator theory (e.g., OVGF, D2, P3 and P3+) and CCSD(T) methods in calculating the VIP for up to 613 molecular systems with available experimental measurements. The large-scale test calculations strongly showed that the CBS-QB3 model chemistry composite technique can be well recommended to calculate VIP from the perspectives of accuracy, economy and applicability. Notably, the VIP values of up to 7 molecules were identified to have the absolute errors of larger than 0.3 eV at all calculation levels, which have strong hints that their VIP experimental values should be re-investigated.
- Model chemistry,
- Vertical ionization potential,
- Composite methods,
- Molecular systems,
- CBS-QB3
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