Table 1.
Method | ΔE kcal/mol | RO–O Å | a | b |
---|---|---|---|---|
| ||||
degrees | ||||
MP2 | −6.13 | 2.91 | 2.1 | 44.1 |
MP2+CP | −4.47 | ··· | ··· | ··· |
〈MP2〉 | −5.30 | ··· | ··· | ··· |
DFTB2 | −3.32 | 2.86 | 3.6 | 65.5 |
mDC | −5.83 | 2.91 | 0.7 | 43.0 |
mDC(q) | −2.62 | 2.91 | 7.1 | 14.3 |
TIP3P | −6.59 | 2.77 | 4.3 | 21.0 |