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. 2014 Aug 29;1(Pt 5):361–379. doi: 10.1107/S2052252514014845

Table 3. Comparison of χ2 agreement statistics for different Hirshfeld atom refinement (HAR) models at the different temperatures.

    Basis set
T (K) Method cc-pVDZ cc-pVTZ cc-pVQZ
12 HF 1.2566 1.2299 1.2303
BLYP 1.1674 1.1056 1.1006
50 HF 1.1133 1.0840 1.0818
BLYP 1.0218 0.9620 0.9583
150 HF 1.3364 1.3124 1.3139
BLYP 1.2166 1.1631 1.1609
295 HF 1.3163 1.2948 1.2948
BLYP 1.2074 1.1884 1.1884