. 2023 Jan 25;8(5):5033–5041. doi: 10.1021/acsomega.2c07782

Table 6. MAE of the Difference in Total Energy for 12 Small Molecules between DFT and CCSD(T) Single-Component Calculations with the cc-pVnZ Electronic Basis Set and Either a Mixed Electronic Basis Set or the cc-pVnZ-mc Electronic Basis Set^a.

	cc-pVnZ			cc-pVnZ-mc
	DZ/TZ	DZ/QZ	TZ/QZ	DZ	TZ	QZ
DFT	5.11	6.06	0.583	2.31	0.205	0.0503
CCSD(T)	9.42	16.3	3.77	2.78	1.16	0.446

All values are in mHa. The mixed electronic basis sets are compared to cc-pVnZ calculations with a value of n equal to the n used for the non-hydrogen atoms.

Table 6. MAE of the Difference in Total Energy for 12 Small Molecules between DFT and CCSD(T) Single-Component Calculations with the cc-pVnZ Electronic Basis Set and Either a Mixed Electronic Basis Set or the cc-pVnZ-mc Electronic Basis Seta.

Table 6. MAE of the Difference in Total Energy for 12 Small Molecules between DFT and CCSD(T) Single-Component Calculations with the cc-pVnZ Electronic Basis Set and Either a Mixed Electronic Basis Set or the cc-pVnZ-mc Electronic Basis Set^a.