Skip to main content
. Author manuscript; available in PMC: 2014 Feb 17.
Published in final edited form as: J Chem Phys. 2012 Dec 14;137(22):224309. doi: 10.1063/1.4769791

FIG. 2.

FIG. 2

Torsional potential of 1,3-butadiene in the upper panel. In the centre panel the torsional potential around the activation barrier is reported. In the bottom panel the energy difference between the gauche and s-cis conformers is shown. RS (ECR) is the Raman spectra from Ref. 30; RS (A) and (B) are the two distinct models from Ref. 31; CCSD(T)/5Z and MP2/5Z are the curves obtained with cc-pV5Z basis set from Ref. 27; CCSD(T)(FC)/CBS with core/valence, scalar-relativistic and CCSDT(Q)/cc-pVDZ corrections are from Ref. 29. VMC1 and LRDMC1, VMC2 and LRDMC2 are the variational and lattice regularized diffusion Monte Carlo results referring to the two basis sets described in Subsection II C. Some values are listed in Table III.