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. 2016 Oct 4;16(11):6479–6493. doi: 10.1021/acs.cgd.6b01157

Table 2. Linear Regression Parameters Used for 13C and 15N Nuclei, Which Were Obtained by Fitting to Benchmark Test Sets Consisting of 169 13C and 51 15N Isotropic Chemical Shifts78.

  13C
15N
  slope intercept slope intercept
PBE0
two-body fragment –0.9676 179.58 –1.0201 197.84
cluster –0.9657 179.42 –0.9978 196.87
cluster/fragment –0.9661 179.49 –0.9997 197.15
PBE
two-body fragment –1.0808 180.43 –1.0808 197.53
GIPAW –0.9902 169.19 –1.0165 184.98