Table 1 Calculated interaction energies in kcal/mol of the parallel displaced coronene dimer (C2C2PD)

From: Understanding discrepancies in noncovalent interaction energies from wavefunction theories for large molecules

Theory

Interaction energy

Ref.

MP2

− 38.5 ± 0.5

this work

MP2

− 38.1

Ref. 13

CCSD

− 13.4 ± 0.5

this work

CCSD(T)

− 21.1 ± 0.5

this work

LNO-CCSD(T)

− 20.6 ± 0.6

Ref. 11

DLPNO-CCSD(T0)

− 20.9 ± 0.4

Ref. 13

PNO-LCCSD(T)-F12

− 20.0

Ref. 45

DMC

− 18.1(8)

Ref. 11

DMC

− 17.5(14)

Ref. 10

CCSD(cT)

− 19.3 ± 0.5

this work

  1. Results have been obtained at different levels of theory including MP2, CCSD, CCSD(T), CCSD(cT) and DMC. The uncertainty of the referenced DMC, LNO and DLPNO results are taken from the corresponding reference. The uncertainty of this work’s results are dominated by the remaining basis set error and the uncertainty of the box size extrapolation. Abbreviations: MP2, Second-order Møller-Plesset perturbation theory; CCSD, coupled cluster singles and doubles theory; (T) and (cT) refer to different perturbative triples methods described in the article; DMC, diffusion quantum Monte Carlo; LNO and DLPNO refer to different local approximations referenced in the article.
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