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. 2022 Mar 30;18(4):2408–2417. doi: 10.1021/acs.jctc.1c01095

Table 3. Correlation Parameters between Experimental 1H Shifts and the Calculated NMR Shieldings Corresponding to the Values Calculated at the DLPNO-MP2 Level Using pcSseg-3 (See also Table 4), pcSseg-2 (See also Table S2), and pcSseg-2 with NormalPNO Together with either RIJONX or RIJCOSX Approximationsa.

DLPNO-MP2 settings slope intercept R2 MAE MaxAEb SDE
Multilevel, pcSseg-3, RIJCOSX –1.04 31.00 0.9909 0.22 0.78 SH(cys) 0.31
Multilevel, pcSseg-2, RIJCOSX –1.05 30.89 0.9875 0.26 0.89 SH(cys) 0.36
NormalPNO, pcSseg-2, RIJONX –1.04 31.09 0.9910 0.22 0.73 SH(cys) 0.31
NormalPNO, pcSseg-2, RIJCOSX –1.04 31.10 0.9910 0.22 0.73 SH(cys) 0.31
a

Intercept, MAE, MaxAE, and SDE are given in ppm, while the slope and R2 are unitless.

b

Maximum error and the corresponding hydrogen atom.