Variation in the frozen core CCSD(T) CBS estimates as function of the underlying basis sets for and . The error bars are taken to be ± half the spread in the values.
Bond length convergence for as a function of basis set at the CCSD(T)(FC) level of theory.
Growth of the DBOC to the atomization energies of the -alkanes (kcal/mol).
Impact of tight functions on the dissociation energy and bond length of .
Growth in the CCSDT(FC) corrections to the atomization energies of -alkanes as a function of the number of carbon atoms and the basis sets. The and cc-pVQZ data points were estimated by extrapolating the cc-pVDZ and cc-pVTZ energies with a formula.
Growth of the total HO correction to the atomization energy for alkanes.
Growth in the uncertainty of the CCSD(T)(FC) CBS limit atomization energy of alkanes as measured by half the spread in the CBS extrapolations.
CCSD(T)(FC) bond length convergence for , , and in their ground states.
Basis set specification for individual components. The largest basis set used for each component is listed under the appropriate column. Open shell CCSD(T) were performed with the R/UCCSD(T) method. Atomic asymptotes were described by symmetry-equivalent orbitals. Basis set designations: , , , , , , , , , , , , , , , , , .
CCSDTQ atomization energies, cf, and FCI corrections (kcal/mol) in small molecules (all open shell systems, including the atomic asymptotes, were based on ROHF wave functions).
A comparison of theoretical and experimental harmonic frequencies .
Contributions to the ZPVE of small molecules (kcal/mol) (basis set notation follows the same pattern defined in Table I, i.e., -cc-pVDZ, etc.).
Contributions to zero-point-inclusive atomization energies (kcal/mol).
Best composite theoretical and experimental heats of formation at (kcal/mol). [ATcT values are often reported as zero-point inclusive atomization energies. For purposes of this paper they have been converted to values.]
Best composite theoretical and experimental molecular structures (Å and degrees) (for , indicates the center of the molecule).
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