Towards improved accuracy of Hirshfeld atom refinement with an alternative electron density partition.

12 ▸ ( c ) and 12 ▸ ( d )], but still 〈η r 〉 values were improved (decreased) in 5/7 cases (B3LYP) and 4/6 cases (MP2) when switching from HAR to expHAR(2) A clear trend can be observed in the size of the hydrogen ADPs – an increase of n in expHAR( n ) leads to smaller ADPs (smaller U eq , see Fig. 13 ▸ ) for both polar and non-polar hydrogen atoms.

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