Notations and abbreviations

To minimize use of special symbols we denote Ao=Å, deg=degree (angle), iX=X^(-1), X/mol=X per molecule, dX=deviation of X.

• BLA Bond Length Alternation (single-double bond length difference)
• DFT Density Functional Theory
• DFT-D Dispersion-corrected DFT
• DOS Density Of States
• EA Electron Affinity
• ECG Electronic Coarse-Graining
• EoS Equation of State
• HF Hartree-Fock
• HOMO Highest Occupied MO
• IE Ionization Energy (Ionization Potential, IP)
• LMO Localized MO
• LUMO Lowest Unoccupied MO
• MO Molecular Orbital
• SCF Self-Consistent Field
• TB Tight Binding