. Author manuscript; available in PMC: 2022 Jun 24.

Published in final edited form as: J Med Chem. 2021 Jun 3;64(12):8287–8302. doi: 10.1021/acs.jmedchem.1c00279

Table 3.

Local energy decomposition analysis of the DLPNO-CCSD(T) total interaction energy (ΔE_int) in the crystal structure-derived dimers of compounds 49 or 24 with Tyr²⁷⁵. All values are in kcal/mol.

ΔE [kcal/mol]	49	24
*ΔE_HF-CCSD(electro)*	1.87	5.80
including:
ΔE_HF(el-prep)	8.46	27.11
ΔE_CCSD(el-prep)	1.51	5.33
ΔE_HF(elstat)	−4.77	−15.21
ΔE_HF(exch)	−1.58	−5.71
ΔE_CCSD(CT EmixF → Tyr)	−1.58	−3.70
ΔE_CCSD(CT Tyr → EmixF)	−0.17	−2.02
*ΔE_CCSD(disp)*	−4.28	−8.23
ΔE(T)	−0.47	−1.10
ΔE(CBS)	0.54	1.01
ΔE_int	−2.34	−2.69