. 2021 Aug 16;17(9):5538–5555. doi: 10.1021/acs.jctc.1c00344

Table 2. Summary of Error Statistics (in Percent) for the SAPT Interaction Energy for Dimers of the TK21/S₂ Data Set^a.

Errors of the SAPT interaction energy (E_int^SAPT) are given with respect to SAPT(CCSD) results. Errors of the SAPT interaction energies corrected for the δ_HF term (E_int) are given with respect to CP-corrected⁹⁵ supermolecular CCSD(T) results calculated in the same basis set. The 2+(CCD) notation refers to the SAPT2+(CCD) scheme. All exchange energy components are computed in the S² approximation. The basis set is aug-cc-pVTZ.

Errors with respect to SAPT(CCSD).

Errors with respect to supermolecular CCSD(T).

Table 2. Summary of Error Statistics (in Percent) for the SAPT Interaction Energy for Dimers of the TK21/S2 Data Seta.

Table 2. Summary of Error Statistics (in Percent) for the SAPT Interaction Energy for Dimers of the TK21/S₂ Data Set^a.