Table 4.

List of basis sets tested within the paper.

Family	Basis Set	Number of Basis Functions
Pople’s [42,43]	6–31G(d,p)	235
	6–31+G(d,p) [41,44,45,46]	287
	6–31++G(d,p)	295
	6–311G(d,p)	282
	6–311+G(d,p) [47,48]	334
	6–311++G(d,p)	342
Dunning’s [49,50]	cc–pVDZ	222
	aug–cc–pVDZ	371
	cc–pVTZ	502
	aug–cc–pVTZ	782
Ahlrich’s [51,52]	def2–SVP	222
	def2–SVPD	336
	def2–TZVP	451
	def2–TZVPD	565