where E QM CPCM ( r) is the single-point QM energy with CPCM, G MM GNNIS ( r) is the free energy calculated with GNNIS, G MM GB-Neck2 ( r) is the free energy calculated with GB-Neck2, r are the atomic coordinates, T is the temperature, and S QMMM CPCM-GNNIS is the vibrational entropy estimated using Grimme's quasi-RRHO approach based on the combined Hessian of