diff --git a/input/quantum_corrections/data.py b/input/quantum_corrections/data.py index 569b3adda7..c164d58583 100644 --- a/input/quantum_corrections/data.py +++ b/input/quantum_corrections/data.py @@ -338,6 +338,14 @@ 'O': -74.97847534 + SOC['O'], 'S': -397.6571654 + SOC['S'] }, + # Calculated using single atom energies. Full model chemistry is: + # uHF dlpno-ccsd(t)-f12 cc-pvdz-f12 aug-cc-pvdz/c cc-pvdz-f12-cabs TightSCF tightPNO + 'dlpno-ccsd(t)-f12/cc-pvdz-f12': { + 'H': -0.49980981 + SOC['H'], 'C': -37.783858494233 + SOC['C'], 'N': -54.521290948316 + SOC['N'], + 'O': -74.987793987468 + SOC['O'], 'S': -397.654801621994 + SOC['S'], 'Cl': -459.677284014605 + SOC['Cl'], + 'F': -99.643299597155 + SOC['F'], + }, + } # Petersson-type bond additivity correction parameters