. 2021 May 21;125(21):4628–4638. doi: 10.1021/acs.jpca.1c01295

Table 1. Total WTMAD2 (kcal/mol) and Final Parameters for dRPA-Based Dual Hybrids and Their PT2-Based Counterparts^a.

functionals	WTMAD2 (kcal/mol)	c_X,HF	c_X,DFT	c_C,DFT	c_O–S	c_S–S	s₆	s₈	c_ATM	a₁	a₂
SCS-dRPA75	4.79	0.75	0.25	N/A	1.5000	0.5000
optSCS-dRPA75	4.71	0.75	0.25	N/A	1.3500	0.6500
SCS-dRPA75-D3BJ	2.89	0.75	0.25	N/A	1.5000	0.5000	0.2528	[0]	N/A	[0]	4.5050
optSCS-dRPA75-D3BJ	2.76	0.75	0.25	N/A	1.3111	0.6889	0.2546	[0]	N/A	[0]	4.5050
DSD-PBEdRPA₇₅-D3BJ	2.38	0.75	0.25	0.1151	1.2072	0.5250	0.3223	[0]	N/A	[0]	4.5050
DSD-PBEP86dRPA₇₅-D3BJ	2.36	0.75	0.25	0.1092	1.1936	0.5268	0.3012	[0]	N/A	[0]	4.5050
SCS-dRPA75-D4	2.83	0.75	0.25	N/A	1.5000	0.5000	0.3692	[0]	0.6180	–0.0139	5.3876
optSCS-dRPA75-D4	2.70	0.75	0.25	N/A	1.3100	0.6900	0.3376	[0]	0.4276	–0.0494	5.1979
DSD-PBEP86dRPA₇₅-D4	2.35	0.75	0.25	0.1219	1.1890	0.5281	0.3818	[0]	0.4571	–0.2515	6.7721
DSD-PBEdRPA₇₅-D4	2.32	0.75	0.25	0.1339	1.1967	0.5371	0.4257	[0]	0.6342	–0.1455	6.3983

Constant parameters are in square brackets.

Table 1. Total WTMAD2 (kcal/mol) and Final Parameters for dRPA-Based Dual Hybrids and Their PT2-Based Counterpartsa.