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. 2023 Jun 16;19(13):3982–3995. doi: 10.1021/acs.jctc.3c00363

Table 1. Functionals Assessed in the Benchmark Calculationsa.

Functional Exchange Correlation Class Number of parameters References
SCS-RS-PBE-P86 PBE P86 RS DH 4 (90)
SOS-RS-PBE-P86 PBE P86 RS DH 3 (90)
SCS-ωPBEPP86 PBE P86 LC DH 7 (77)
SOS-ωPBEPP86 PBE P86 LC DH 5 (77)
DSD-PBEP86 PBE P86 global DH 4 (113)
PBE0-2 PBE PBE global DH 2 (114)
SOS-PBE0-2 PBE PBE global DH 3 (115)
PBE-QIDH PBE PBE global DH 2 (116)
B2GPPLYP B88 LYP global DH 2 (117)
ωB97X-D B97 B97 LC hybrid 18 (118)
CAM-B3LYP B88 LYP LC hybrid 3 (119)
PBE0 PBE PBE global hybrid 1 (120)
a

Both the CIS(D)- and ADC(2)-based approaches are discussed for all the DH functionals, except for SOS/SCS-ωPBEPP86. For more details regarding the ADC(2)-based formalism, see refs (82) and (91).