Table 4. Confidence Data for IR and VCD Spectra Comparisons for Compounds 1–4.

compound	level of theory	anHa	SIRb	SEc	S−Ed	ESIe	C (%)f
1	mPW1B95/DGDZVP	0.960	91.9	72.5	9.6	62.9	99
	B3PW91/DGDZVP	0.971	92.2	75.9	6.5	69.4	99
2	mPW1B95/DGDZVP	0.960	90.4	57.6	20.9	36.7	86
	B3PW91/DGDZVP	0.971	93.3	72.2	4.9	67.3	99
3	mPW1B95/DGDZVP	0.974	90.4	72.4	3.9	68.5	99
	B3PW91/DGDZVP	0.972	90.5	73.8	4.5	69.3	99
4	mPW1B95/DGDZVP	0.960	92.4	67.4	18.5	48.9	87
	B3PW91/DGDZVP	0.976	91.8	80.1	6.8	73.3	99
	1 exp vs 2 calc	0.971	90.2	65.6	9.1	56.5	93
	2 exp vs 1 calc	0.970	92.3	49.8	19.9	29.9	69

^aScaling frequencies factor.

^bIR spectral similarity.

^cVCD spectral similarity for the correct enantiomer.

^dVCD spectral similarity for the incorrect enantiomer.

^eEnantiomer similarity index calculated as S_E – S_−E.

^fConfidence level for the stereochemical assignment.