TABLE 1.

Functionals tested for their ability to describe group I metal–nucleic acid interactions.

Family	Functional	D3 a	D4 a	%HF b	%MP2	Ref.
Double-Hybrid	B2-PLYP	X		53	27	Grimme (2006)
	mPW2-PLYP			55	25	Schwabe and Grimme (2006)
	PBE-QIDH			69	33.4	Br et al. (2014)
	PBE0-DH			50	12.5	Brémond and Adamo (2011)
	DSD-PBEP86			68	(51, 23) d	Kozuch and Martin (2011), Rodgers and Armentrout, (2016), Sherrill et al. (2017)
RSH	M11			42.8–100 c		Peverati and Truhlar (2011)
	MN12-SX	X		25–0 c		Peverati and Truhlar (2012a)
RSH meta-GGA	ωB97M-V			15		Mardirossian and Head-Gordon (2016)
RSH GGA	ωB97					Chai and Head-Gordon (2008a)
	ωB97X	X	X	16		Chai and Head-Gordon (2008a)
	ωB97X-D			22		Chai and Head-Gordon (2008b)
	ωB97X-V			16.7		Mar et al. (2014)
	HSE06	X		25–0 b		Heyd et al. (2003), Heyd and Scuseria, (2004a), Heyd and Scuseria, (2004b), Heyd et al. (2005), Izmaylov et al. (2006), Krukau et al. (2006), Henderson et al. (2009)
	LC-PBE					Perdew et al. (1996), Iikura et al. (2001)
	LC-ωPBE	X				Vydrov et al. (2006), Vydrov and Scuseria, (2006), Vydrov et al., (2007)
	CAM-B3LYP	X		19–65 b		Yanai et al. (2004)
GH meta-GGA	M06			27		Zhao and Truhlar (2008)
	M06-2X			54		Zhao and Truhlar (2008)
	M06-HF			100		Zhao and Truhlar (2006a)
	BMK			42		Boese and Martin (2004)
	MN15			44		Yu et al. (2016a)
	PW6B95			28		Zhao and Truhlar (2005)
GH GGA	BH&HLYP			50		Becke (1993a)
	SOGGA11-X			40.15		Peverati et al. (2011)
	B3PW91	X		20		Becke (1993b)
	PBE0	X		25		Adamo and Barone (1999)
	B3LYP	X	X	20		Lee et al. (1988), Becke, (1993b)
	X3LYP	X		21		Xu and Goddard (2004)
	O3LYP	X				Cohen and Handy (2001)
	TPSSh			10		Staroverov et al. (2003), Tao et al. (2003)
	B97-2			21		Wilson et al. (2001)
Local meta-GGA	TPSS	X	X			Tao et al. (2003)
	revTPSS					Perdew et al. (2009a), Perdew et al. (2009b)
	M11-L					Peverati and Truhlar (2012b)
	M06-L					Zhao and Truhlar (2006b)
	MN12-L					Peverati and Truhlar (2012c)
	MN15-L					Yu et al. (2016b)
Local GGA	mPW91					Adamo and Barone (1998)
	BLYP	X				Becke, (1988), Lee et al. (1988), Miehlich et al. (1989)
	BP86	X				Becke, (1988), Lee et al. (1988)
	PBE	X	X			Perdew et al. (1996)
Local LDA	SVWN5					Vosko et al. (1980)

^a Functionals indicated by an X were considered with and without the D3(BJ) or D4 empirical dispersion correction.

^b Percentage of Hartree-Fock exchange (%HF).

^c The first value is the %HF at short range and the second value is the %HF at long range.

^d The MP2 component of this functional is calculated using the spin-component-scaled formulism and the two values represent opposite- and same-spin values, respectively.