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. Author manuscript; available in PMC: 2018 Oct 16.
Published in final edited form as: J Phys Chem Lett. 2017 Sep 6;8(18):4479–4485. doi: 10.1021/acs.jpclett.7b01864

Table 2.

Equilibrium Bond Lengths (Å) for H2, LiH, BH, and HF Computed with the cc-pVTZ Basis Set

molecule CCSD pp pp-SCF SF SF-SCF
H2 — 0.745 — 0.779 0.758
LiH 1.609 1.625 1.608 1.673 1.637
BH 1.236 1.209 1.223 1.225 1.219
HF 0.917 0.857 0.911 0.936 0.919
MADa — 0.034 0.007 0.032 0.015
a

Mean absolute deviations from CCSD values. For H2, the standard value is chosen as the pp-RPA value. There is no error for pp and pp-SCF in this case, so MAD’s for pp and pp-SCF are only computed for LiH, BH, and HF.