Table 2. Statistics and LRA Parameters for Bond Lengths and Valence Angles for rev-DSDPBEP86/jun-cc-pV(T+d)Z and PW6B95/jul-cc-pV(D+d)Z Levels of Theorya.
| parameter | rev-DSDPBEP86 | PW6B95 | rev-DSDPBEP86-LRA | PW6B95-LRA |
|---|---|---|---|---|
| CC Bond, N = 115 | ||||
| MD | 0.0026 | –0.0001 | –0.00002 | –0.00006 |
| Neg. | –0.0046 | –0.0064 | –0.0072 | –0.0062 |
| Pos. | 0.0081 | 0.0072 | 0.0056 | 0.0073 |
| MAD | 0.0028 | 0.0018 | 0.0013 | 0.0018 |
| A | –0.00184 | 0.00014 | ||
| B | 0 | 0 | ||
| CH Bond, N = 162 | ||||
| MD | 0.0026 | 0.0064 | –5 × 10–6 | –4 × 10–6 |
| Neg. | –0.0018 | –0.0044 | –0.0042 | |
| Pos. | 0.0054 | 0.0095 | 0.0028 | 0.0030 |
| MAD | 0.0026 | 0.0064 | 0.00059 | 0.00084 |
| A | –0.00239 | –0.00586 | ||
| B | 0 | 0 | ||
| CO Bond, N = 48 | ||||
| MD | 0.0038 | –0.00050 | 0.00004 | 0.00003 |
| Neg. | –0.0070 | –0.0031 | –0.0039 | |
| Pos. | 0.0058 | 0.0034 | 0.0022 | 0.0029 |
| MAD | 0.0038 | 0.0020 | 0.00070 | 0.0013 |
| A | –0.00297 | 0.01708 | ||
| B | 0 | –0.0212 | ||
| CN Bond, N = 39 | ||||
| MD | 0.0031 | –0.0017 | 0.00003 | 0.00013 |
| Neg. | –0.00027 | –0.0082 | –0.0034 | –0.0056 |
| Pos. | 0.0069 | 0.0039 | 0.0038 | 0.0056 |
| MAD | 0.0032 | 0.0026 | 0.0013 | 0.0019 |
| A | –0.00234 | 0.01705 | ||
| B | 0 | –0.02079 | ||
| CS Bond, N = 18 | ||||
| MD | 0.0042 | 0.00020 | 2 × 10–6 | 7 × 10–6 |
| Neg. | –0.0050 | –0.0030 | –0.0041 | |
| Pos. | 0.0088 | 0.0071 | 0.0033 | 0.0060 |
| MAD | 0.0041 | 0.0019 | 0.0012 | 0.0017 |
| A | –0.01222 | –0.01296 | –. | |
| B | 0.01672 | 0.02188 | ||
| CF Bond, N = 8 | ||||
| MD | 0.0041 | 0.0081 | 1 × 10–6 | –8 × 10–6 |
| Neg. | –0.0012 | –0.0017 | ||
| Pos. | 0.0052 | 0.0093 | 0.0011 | 0.0013 |
| MAD | 0.0041 | 0.0081 | 0.00067 | 0.00091 |
| A | –0.00307 | –0.00598 | ||
| B | 0 | 0 | ||
| CCl Bond, N = 7 | ||||
| MD | 0.0075 | 0.0024 | –0.00001 | –7 × 10–6 |
| Neg. | –0.0028 | –0.0023 | ||
| Pos. | 0.0091 | 0.0037 | 0.0015 | 0.0012 |
| MAD | 0.0075 | 0.0024 | 0.0010 | 0.00075 |
| A | –0.0043 | –0.0014 | ||
| B | 0 | 0 | ||
| NH Bond, N = 14 | ||||
| MD | 0.0022 | 0.0034 | 4 × 10–6 | –8 × 10–6 |
| Neg. | –0.0020 | –0.0042 | –0.0031 | |
| Pos. | 0.0048 | 0.0067 | 0.0026 | 0.0032 |
| MAD | 0.0025 | 0.0034 | 0.0011 | 0.0011 |
| A | –0.00216 | –0.00331 | ||
| B | 0 | 0 | ||
| OH Bond, N = 9 | ||||
| MD | 0.0033 | 0.0015 | 3 × 10–6 | –8 × 10–6 |
| Neg. | –0.00094 | –0.00098 | ||
| Pos. | 0.0040 | 0.0025 | 0.00054 | 0.00069 |
| MAD | 0.0033 | 0.0015 | 0.00038 | 0.00030 |
| A | 0.24674 | 0.17529 | ||
| B | –0.24091 | –0.17005 | ||
| CCH Angle, N = 159 | ||||
| MD | 0.001 | 0.032 | –6 × 10–5 | –8 × 10–4 |
| Neg. | –1.21 | –1.21 | –1.22 | –1.24 |
| Pos. | 1.48 | 1.51 | 1.48 | 1.48 |
| MAD | 0.16 | 0.18 | 0.16 | 0.18 |
| A | –0.00001 | –0.00027 | ||
| B | 0 | 0 | ||
| HCH Angle, N = 54 | ||||
| MD | –0.15 | –0.33 | 4 × 10–4 | –2 × 10–4 |
| Neg. | –0.58 | –0.90 | –0.39 | –0.64 |
| Pos. | 0.33 | 0.35 | 0.37 | 0.70 |
| MAD | 0.17 | 0.38 | 0.09 | 0.22 |
| A | 0.01695 | 0.02077 | ||
| B | –1.77589 | –2.01637 | ||
| OCO Angle, N = 7 | ||||
| MD | 0.12 | –0.08 | –4 × 10–4 | –9 × 10–5 |
| Neg. | –0.03 | –0.30 | –0.05 | –0.22 |
| Pos. | 0.25 | 0.11 | 0.08 | 0.19 |
| MAD | 0.13 | 0.13 | 0.03 | 0.10 |
| A | –0.06709 | 0.00063 | ||
| B | 8.1676 | 0 | ||
| HCN Angle, N = 31 | ||||
| MD | 0.005 | 0.17 | –9 × 10–4 | –2 × 10–4 |
| Neg. | –0.62 | –0.39 | –0.63 | –0.57 |
| Pos. | 0.33 | 0.59 | 0.33 | 0.42 |
| MAD | 0.16 | 0.22 | 0.16 | 0.15 |
| A | –0.00003 | –0.0014 | ||
| B | 0 | 0 | ||
| COH Angle, N = 8 | ||||
| MD | –0.011 | 0.31 | –4 × 10–4 | |
| Neg. | –0.20 | –0.08 | –0.15 | |
| Pos. | 0.12 | 0.66 | 0.23 | |
| MAD | 0.09 | 0.34 | 0.09 | |
| A | 0 | –0.16466 | ||
| B | 0 | 17.43968 | ||
a
Bond lengths in Å, angles in °; N: number of points in the linear fit; MD: mean deviation; Neg.: largest negative error; Pos.: largest positive error; MAD: mean absolute deviation; for angles, only the most important parameterizations are reported; B (or A) = 0 means that the parameter has been fixed to zero; for the full list, see Table S2 of Supporting Information.