. 2023 Jul 26;14(30):6895–6903. doi: 10.1021/acs.jpclett.3c01568

Table 2. Ground-State Interaction Energies,^a CCSD(T)/CBS Results from Reference (48), SAPT,^b TD-LC-BOP+LRD Results from Reference (8), and Mean Absolute Errors (MAE) and Mean Absolute Percent Errors (MA%E) Computed with Respect to the Reference.

	CASSCF	CAS+DISP	SAPT	TD-LC-BOP+LRD	ref ⁴⁸
Benzene-Cyclopentane	2.75	–3.51	–3.63	–3.04	–3.51
Benzene-Neopentane	2.06	–2.86	–2.95	–2.72	–2.85
AcOH-Pentane	2.18	–2.86	–2.82	–2.49	–2.91
AcNH₂-Pentane	2.32	–3.48	–3.61	–2.96	–3.53
Peptide-Pentane	2.95	–4.23	–4.26	–3.47	–4.26
MAE	5.86	0.03	0.08	0.48	-
MA%E	172	0.8	2.5	13.4	-

Given in kcal mol^–1.

Referring to SAPT(CAS) results, including the δ_HF correction.

Table 2. Ground-State Interaction Energies,a CCSD(T)/CBS Results from Reference (48), SAPT,b TD-LC-BOP+LRD Results from Reference (8), and Mean Absolute Errors (MAE) and Mean Absolute Percent Errors (MA%E) Computed with Respect to the Reference.