Author/Authors :
Ruud، نويسنده , , Kenneth and Stephens، نويسنده , , Philip J. and Devlin، نويسنده , , Frank J. and Taylor، نويسنده , , Peter R. and Cheeseman، نويسنده , , James R. and Frisch، نويسنده , , Michael J.، نويسنده ,
Abstract :
CC2 and CCSD coupled-cluster calculations of the sodium D line specific rotations of 13 chiral organic molecules are compared to HF and DFT/B3LYP calculations and to experiment. For 12 of the molecules, whose [α]D values are in the range 0–200, CCSD and B3LYP [α]D values are in very similar agreement with experiment: average deviations are 19.8 and 19.4, respectively. CC2 and HF values are less accurate: average deviations are 24.7 and 32.2, respectively. For one molecule, norbornenone, the CCSD [α]D value (741) is very different from the B3LYP value (1216) and in much worse agreement with experiment (1146).
