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. 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

TABLE II.

VMC estimated geometry of the transition state between the s-cis and s-trans torsional barrier TS1. The VMC results are calculated using the ECP pseudopotential to substitute the core electrons of the carbon atoms. The dihedral angle ΔC1C2C3C4 is fixed through an harmonic constraint.

RC1C2
(Å)		 RC2C3
(Å)		 θC1C2C3
(deg)		 ΔC1C2C3C4
(deg)
VMC1 1.3282(4) 1.4843(7) 124.26(1) 76.999(8)
vmc2 1.3282(1) 1.4844(2) 124.23(1) 76.988(4)
CCSD(T)a 1.3327 1.4824 123.8 78.3
MP2b 1.341 1.486 123.4 77.9
MP2c 1.340 1.483 123.6 78.4
BLYPc 1.345 1.496 124.8 80.0
a

CCSD(T)(FC)/CBS calculations with core/valence (CV) and scalar-relativistic (SR) corrections from Ref. 29.

b

MP2 6-311G** calculations from Ref. 21.

c

Calculations with 6-31G* from Ref. 38.