| (R,R) Diastereomer | (R,S) Diastereomer | ||||
|---|---|---|---|---|---|
| Total, Hartree, (B3LYP/cc-pVTZ |
ΔG (ZPE+Entropy), B3LYP/cc-pVTZ |
SCRF(CPCM/chloroform) B3LYP/cc-pVTZ//cc-pV5Z |
Total, Hartree, ( B3LYP/cc-pVTZ |
ΔG (ZPE+Entropy), B3LYP/cc-pVTZ |
SCRF(CPCM/chloroform), B3LYP/cc-pVTZ//cc-pV5Z |
| a: -740.66379 | -740.483483 | {3.1} -740.743031 | d: -740.664449 | -740.484945 | {0.0} -740.742732 |
| c: -740.66382 | -740.482743 | {1.0} -740.740935 | e: -740.664119 | -740.483260 | {3.5} -740.742320 |
| b: -740.66398 | -740.48349 | {4.5} -740.743199 | |||