Computational study demonstrates improved bond and hydrogenation energy accuracy in molecular nitrogen, highlighting the importance of supplementary Gaussian basis functions.
Standard sets of supplementary diffuse s and p functions, multiple polarization functions (double and triple sets of d functions), and higher angular momentum polarization functions (f functions) are defined for use with the 6-31G and 6-311G basis sets. Preliminary applications of the modified basis sets to the calculation of the bond energy and hydrogenation energy of N2 illustrate that these functions can be very important in the accurate computation of reaction energies.
No takes yet. Share an insight, caveat, or question.
Frisch et al. (1984) studied this question.
Synapse has enriched 5 closely related papers on similar clinical questions. Consider them for comparative context: