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. 2018 Nov 9;10(3):918–929. doi: 10.1039/c8sc02599a

Selected barriers at different levels of theory, employing the def2-TZVPP basis set and CPCM(benzene) solvent model.

B3LYP M06L DLPNO-CCSD(T)
TS1a 13.6 23.1 24.5
TS2b 30.4 27.2 26.7
TS4c 21.6 20.5 20.3
TS7c 16.0 15.7 19.4
a

Relative to 1.

b

Relative to 5.

c

Relative to 10.