Skip to main content
. Author manuscript; available in PMC: 2011 Jun 1.
Published in final edited form as: J Mol Catal A Chem. 2010 Jun 1;324(1-2):31–38. doi: 10.1016/j.molcata.2010.03.020

Table 1.

Influence of basis set on enantioselectivity prediction (relative energies).

Basis seta graphic file with name nihms190923t1.jpg
graphic file with name nihms190923t2.jpg graphic file with name nihms190923t3.jpg
ΔΔH‡ (re–si, kcal/mol) ΔΔG‡ (re–si, kcal/mol) ΔΔH‡ (re–si, kcal/mol) ΔΔG‡ (re–si, kcal/mol)
6-31G(d)//6-31G(d) 1.4 1.9 3.6 3.7
6-31G(d,p)//6-31G(d) 1.2 1.7 1.8 1.9
6-311+G(2df,p)//6-31G(d) 1.9 2.3 2.4 2.6
6-31G(d,p)//6-31G(d,p) 1.3 1.9 1.6 1.7
6-311+G(2df,p)//6-31G(d,p) 1.9 2.1 2.3 2.4
Experimental 1.2 (76% ee)b / 0.8 (60% ee)c 1.5 (86% ee)c
a

B3LYP method.

b

Private communication with B. List.

c

ref. 1, 17.