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. 2022 Oct 4;126(40):7102–7109. doi: 10.1021/acs.jpca.2c03692

Table 6. IEs for the Dimers Optimized at the B97M-rV/def2-TZVP Level of Theory (kcal/mol) (c Indicates BSSE Correction).

  B97M-rV B97M-rVc SAPT(DFT) SAPT(DFT)
molecule def2-TZVP def2-TZVP def2-SVP def2-TZVP
0 –23.1 –21.6 –16.5 –23.9
1 –31.1 –29.2 –19.7 –29.7
2 –32.5 –30.2 –21.1 –30.1
3 –53.5 –50.0 –37.7  
4 –62.3 –58.6 –42.7