. Author manuscript; available in PMC: 2014 May 24.

Published in final edited form as: J Chem Inf Model. 2013 May 13;53(5):1191–1199. doi: 10.1021/ci4001597

Table 1.

Experimental and Calculated Optimal Dihedral Angle and Rotational Barriers (kcal/mol) for Biphenyl.

Method	opt. φ	ΔE(φ = 0)	ΔE(φ = 90)
MP2(full)/aug-cc-pVTZ^a	43.4	2.09	2.21
experimental^b	44.4 ± 1.2	1.4 ± 0.5	1.6 ± 0.5

MP2(full)/aug-cc-pVTZ energies, using geometries optimized at the MP2(full)/6-311G(d,p) level.

Ref. 10, 14.