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Dimers long-range corrections

Fig. 4.8 Structure of water dimer, calculated in Gaussian 09, DFT/CAM-B3LYP/6-31 l++g(d,p) long-range corrected version of B3LYP functional... Fig. 4.8 Structure of water dimer, calculated in Gaussian 09, DFT/CAM-B3LYP/6-31 l++g(d,p) long-range corrected version of B3LYP functional...
Sumimoto M, Kawashima Y, Yokogawa D, Hori K, Fujimoto H (2012) Influences of dispersion and long-range corrections on molecular structures of three types of lithium phthalocyanine dimer. Int J Quantum Chem. doi 10.1002/qua.24072... [Pg.174]

Fig. 3 Dissociation potential energy curves of argon dimer calculated with (a) various pure and long-range corrected (LC) functionals and (b) LC functionals combined with ALL dispersion functional. The curves of CCSD(T) and other dispersion-corrected DPT are also shown for comparison... Fig. 3 Dissociation potential energy curves of argon dimer calculated with (a) various pure and long-range corrected (LC) functionals and (b) LC functionals combined with ALL dispersion functional. The curves of CCSD(T) and other dispersion-corrected DPT are also shown for comparison...
Fig. 20.5. Calculated bond energy potentials of argon dimer for long-range exchange corrected functionals (LC-SOP, LC-BOP, and LC-PBEOP). Pure functionals are also presented for comparison. Highly accurate potentials are also shown for comparison. Fig. 20.5. Calculated bond energy potentials of argon dimer for long-range exchange corrected functionals (LC-SOP, LC-BOP, and LC-PBEOP). Pure functionals are also presented for comparison. Highly accurate potentials are also shown for comparison.
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See also in sourсe #XX -- [ Pg.534 ]



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