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. 2018 Jun 26;14(8):4237–4245. doi: 10.1021/acs.jctc.8b00456

Table 2. Total Energies and Absolute Energy Deviations from Reference Data (in au) Calculated for Molecules at the LDA Level Using Three Different h Values and an lMAX Value of 3a.

  h E E| reference
H2 0.10 –1.13737932 1.0 × 10–4  
  0.07 –1.13746630 1.5 × 10–5  
  0.05 –1.13748154 5.4 × 10–7 –1.1374810
N2 0.10 –108.699920957 4.5 × 10–5  
  0.07 –108.69994408 4.5 × 10–5  
  0.05 –108.69989293 1.7 × 10–5 –108.699876
C2H4 0.10 –77.86313942 4.1 × 10–5  
  0.07 –77.86310547 7.5 × 10–6  
  0.05 –77.86310014 2.1 × 10–6 –77.863098
a

The reference energies are taken from ref (23).