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. Author manuscript; available in PMC: 2019 Nov 2.
Published in final edited form as: ACS Catal. 2018 Oct 17;8(11):10606–10618. doi: 10.1021/acscatal.8b03146

Table 2.

Calculated barriers (in kcal/mol) for transition states TS11–13 and TS18–19 relative to separate 11 and C6H6 by using different functionals and basis sets.

TS11–13 TS18–19
ωB97XD/Def2TZVP(SMD)//ωB97XD/BS1 24.2 25.2
M06/Def2TZVP(SMD)//M06/BS1 30.1 30.7
B3LYP/Def2TZVP(SMD)//B3LYP/BS1 43.0 44.5
B3LYP(GD3BJ)/Def2TZVP(SMD)//B3LYP(GD3BJ)/BS1 25.8 27.2
M06L/Def2TZVP(SMD)//M06L/BS1 26.5 26.4
ωB97XD/Def2TZVP(SMD)//ωB97XD/BS2 23.5 25.0
ωB97XD/Def2TZVP(SMD)//ωB97XD/BS41 24.2 26.0
ωB97XD/Def2TZVP(SMD)//ωB97XD/BS52 24.7 25.9
M06/Def2TZVP(SMD)//M06/BS52 30.4 32.3
B971/Def2TZVP(SMD)//B971/BS52 36.6 38.8
TPSS/Def2TZVP(SMD)//TPSS/BS52 34.8 36.1
TPSS/Def2TZVP(SMD)//TPSS/BS1 34.8 35.8
1

Co uses LANL2DZ and the others use 6–31G* in BS4;

2

Co uses 6–31+G* and the others use 6–31G* in BS5.