New range-separated screened and full-range hybrid functionals

We develop and assess new full-range and range-separated (RS) hybrid density functionals combining G96 or WC exchange with Perdew–Burke–Ernzerhof (PBE) and Lee–Yang–Parr correlations. The B1-type full hybrids, generalized through a Puiseux-series expansion of the adiabatic connection, were benchmarked against the Ghosh–Oshi–Salahub-0 database spanning main-group and transition-metal thermochemistry. Among full hybrids, only PBE0 improves upon its parent generalized gradient approximation, while others overcorrect. RS hybrids achieve balanced and transferable accuracy; GSG2 (MAE ≈ 5.97 kcal mol−1) slightly outperforms GS2 and HSE06. These results underscore that range separation is essential for broad applicability, establishing the Ghosh–Salahub–Gill and Ghosh–Salahub families as versatile screened hybrid functionals with promising utility in both molecular and condensed-phase systems.