Table A1.
Configuration | rOO (Å) | ∠(α) (deg.) | ∠(OOH) (deg.) | ΔEint (kcal/mol) |
---|---|---|---|---|
B3LYP | 2.8803 | 51.7 | 6.3 | −5.08 |
B3LYP/TIP3P (LJ: TIP3P) | 2.6414 | 15.9 | 0.4 | −8.76 |
B3LYP/TIP3P (LJ: DF) | 2.7039 | 21.6 | 2.0 | −7.31 |
B3LYP/TIP3P (LJ: CF) | 2.7414 | 17.8 | 0.4 | −7.84 |
TIP3P/B3LYP (LJ: TIP3P) | 2.8578 | 61.3 | 0.1 | −6.51 |
TIP3P/B3LYP (LJ: DF) | 2.8502 | 72.2 | 3.2 | −5.49 |
TIP3P/B3LYP (LJ: CF) | 2.7859 | 61.0 | 0.1 | −6.22 |
TIP3P | 2.7461 | 20.3 | 4.4 | −6.54 |
CCSD(T)/cc-pVQZ a | 2.9104 | 60.3 | 4.8 | −5.02 |
a Multireference calculations data from the S22 dataset [43].