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From these HF calculations, we can also compute an approximation to the vertical IPs of the molecules. However, such (Equation presented)SCF-HF IPs deviate severely from the experimental and CCSD results. The MAE of the (Equation presented)SCF-HF IPs with respect to the CCSD calculations is 1.0 eV, with a maximal error of (Equation presented)1.5 eV for the LiF molecule. These errors are substantially larger that those of the different (Equation presented) schemes described in the paper and indicate the importance of correlation effects for the estimation of molecular IPs. Indeed, (Equation presented)SCF-HF IPs are known to be significantly worser than those obtained from (Equation presented)SCF-DFT calculations [77, 78]
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