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. 2017 Jun 5;8(13):2799–2805. doi: 10.1021/acs.jpclett.7b01113

Figure 4.

Figure 4

H2 molecule dissociation curve as a function of the internuclear distance Lb/a.u. obtained with the MRF-1 and 2-leg MRF approaches presented in this work, compared to restricted PBE and FCI. All the curves have been obtained using the aug-cc-pCVTZ basis set.56