Abstract
The total atomization energy at absolute zero, (TAE0) of benzene, C6H6, was computed fully ab initio by means of W2h theory as 1306.6 kcal/mol, to be compared with the experimentally derived value 1305.7±0.7 kcal/mol. The computed result includes contributions from inner-shell correlation (7.1 kcal/mol), scalar relativistic effects (−1.0 kcal/mol), atomic spin–orbit splitting (−0.5 kcal/mol), and the anharmonic zero-point vibrational energy (62.1 kcal/mol). The largest-scale calculations involved are CCSD/cc-pV5Z and CCSD(T)/cc-pVQZ; basis set extrapolations account for 6.3 kcal/mol of the final result. Performance of more approximate methods has been analyzed. Our results suggest that, even for systems the size of benzene, chemically accurate molecular atomization energies can be obtained from fully first-principles calculations, without resorting to corrections or parameters derived from experiment.
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