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. 2020 Mar 26;16(4):2192–2201. doi: 10.1021/acs.jctc.9b01004

Table 3. Gaussian Exponents for Different Cl TZVP Basis Setsb.

  def2 pob15 pob-rev217 dcm[Cl2]a dcm[NaCl]a
s 0.5023 0.4499 0.4499 0.5075 0.5724
0.1796 0.1364 0.1364 0.1831 0.2312
p 2.9433 2.8015 2.8015 2.8983 2.9386
1.0405 0.7396 0.7896 1.1044 1.1903
0.3846 0.2106 0.2106 0.4092 0.4697
0.1307     0.1365 0.1747
d 0.3390 0.2373 0.2373 0.3326 0.2838
f 0.7060     0.5990 0.6898
a

This work.

b

The dcm-variants were optimized with the PBE0 functional.