2.3. Single point at 589 nm: [a]D
To assess the precision of the calculated ORD data, we applied
several levels of theory for calculating the optical rotation of
(þ)-(R)-limonene assuming a 39:31:30 population mix. These
values together with relative computational times are listed in
Table 6. The arithmetic mean (seven levels of theory) of [a]D is 119.5
with a standard deviation of 4.8 which matches very well to the
experimental value of 113.8 (Table 7).