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Dispersion-Corrected functionals available in PSI4
Name Description GGA? Meta? X_LRC? X_Hybrid? C_LRC? C_Hybrid? Dispersion? Dispersion Description
B3LYP-D B3LYP Hybrid-GGA Exchange-Correlation Functional Y 0.200000 -D2 Grimme’s -D2 Dispersion Correction
B3LYP5-D B3LYP5 Hybrid-GGA Exchange-Correlation Functional Y 0.200000 -D2 Grimme’s -D2 Dispersion Correction
B97-D B97-D Pure-GGA Exchange-Correlation Functional Y -D2 Grimme’s -D2 Dispersion Correction
BLYP-D BLYP GGA Exchange-Correlation Functional Y -D2 Grimme’s -D2 Dispersion Correction
PBE-D PBE GGA Exchange-Correlation Functional Y -D2 Grimme’s -D2 Dispersion Correction
wB97X-D Parameterized Hybrid LRC B97 GGA XC Functional with Dispersion Y 0.200000 0.222036 -CHG Chai and Head-Gordon Dispersion Correction

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