triangulenes12

This repository is a part of the supplementary information of the study

Leveraging the Bias-Variance Tradeoff in Quantum Chemistry for Accurate Negative Singlet-Triplet Gap Predictions: A Case for Double-Hybrid DFT
Atreyee Majumdar, Raghunathan Ramakrishnan
Journal of Computational Chemistry 46 (2025) e70228.

content

• csv_files contains CSV files with S₁, T₁, and S₁-T₁ energies for all 12 triangular molecules calculated with different methods with cc-pVDZ, cc-pVTZ, aug-cc-pVDZ and aug-cc-pVTZ basis sets.
• TABLE-IV provides a Jupyter notebook and data to demonstrate linear scaling of S₁-T₁ energies predicted with various methods (with aug-cc-pVDZ basis set) using TBE values as reference.
• TABLE-V provides a Jupyter notebook demonstrating the linear scaling of S₁, T₁, and S₁-T₁ energies predicted with various methods using TBE values as reference. Various error metrics are printed.
• For all systems, minimum energy geometries at the CCSD(T)/cc-pVTZ level were used as reported in Loos et al. J. Phys. Chem. Lett. 2023, 14, 49, 11069-11075 https://doi.org/10.1021/acs.jpclett.3c03042. These geometries are provided in the folder XYZ.