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. 2020 Mar 26;16(4):2192–2201. doi: 10.1021/acs.jctc.9b01004

Table 7. Exponents Comparison of Gaussian Basis Sets^b.

	def2-QZVP	dcm[C_diam]-QZVP^a	dcm[C_graph]-QZVP^a
s	5.2404	6.2060	5.2404
	2.2905	3.3250	2.3278
	0.6967	1.0952	1.0461
	0.2760	0.6304	0.5218
	0.1074	0.3436	0.2004
p	0.4605	0.8740	0.4500
	0.1894	0.5426	0.3287
	0.0760	0.1832	0.1249
d	1.8480	1.9639	1.9130
	0.6490	0.9684	0.8630
	0.2280	0.5478	0.4526
f	1.4190	1.5109	1.4143
f	0.4850	0.7423	0.5982
g	1.0110	1.1825	0.9931

^a

This work.

^b

Diamond and graphene cases for quadruple-ζ basis sets. Optimization carried out at the PBE level.