Table 2. R factors (R1 and wR 2) and structural indicators related to hydrogen atoms (based on comparison to neutron data) for various electron density partitions in GAR.
B – Becke, H – Hirshfeld, IH – iterative Hirshfeld, IS – iterative stockholder, MBIS – minimal basis iterative stockholder. 〈|ΔR|〉 – average absolute difference of bond lengths, wRMSD(ΔR) - weighted room mean square deviation for bond lengths [equation (2)], R X/R N – average ratio of X-ray to neutron bond length, 〈|ΔU ij|〉 – average absolute difference of ADP tensor components, wRMSD(ΔU ij) – weighted room mean square deviation for components of ADP tensor [equation (3)], S 12 – average ADP similarity index S 12 [equation (4)], 〈V X/V N〉 – average ratio of X-ray to neutron volumes of thermal ellipsoids.
| R1 | wR2 | 〈|ΔR|〉 (mÅ) | wRSMD (ΔR) | R X/R N | 〈|ΔU ij|〉 × 104 | wRSMD (ΔU ij) | S 12 | 〈V X/V N〉 | |
|---|---|---|---|---|---|---|---|---|---|
| Oxalic acid | |||||||||
| B | 1.38 | 3.79 | 26.8 | 6.8 | 0.973 | 58 | 1.8 | 3.13 | 0.46 |
| H | 1.36 | 3.73 | 9.2 | 1.8 | 0.990 | 52 | 1.4 | 1.90 | 0.95 |
| IH | 1.37 | 3.73 | 6 | 0.8 | 1.003 | 77 | 1.4 | 3.26 | 1.64 |
| IS | 1.36 | 3.72 | 4.7 | 1.1 | 0.996 | 53 | 1.4 | 2.09 | 0.90 |
| MBIS | 1.36 | 3.73 | 4.9 | 1.1 | 0.995 | 53 | 1.5 | 2.18 | 0.83 |
| Urea | |||||||||
| B | 1.37 | 1.70 | 5.6 | 2.8 | 0.995 | 26 | 1.42 | 0.65 | 0.89 |
| H | 1.36 | 1.68 | 6.2 | 2.1 | 0.994 | 52 | 1.83 | 1.52 | 1.49 |
| IH | 1.37 | 1.72 | 4.7 | 1.1 | 0.999 | 96 | 2.06 | 3.04 | 2.34 |
| IS | 1.37 | 1.72 | 5.5 | 1.6 | 0.999 | 45 | 1.69 | 1.30 | 1.41 |
| MBIS | 1.38 | 1.73 | 5.2 | 1.5 | 0.999 | 43 | 1.67 | 1.26 | 1.36 |
| SPAnPS | |||||||||
| B | 2.22 | 2.54 | 13.0 | 4.76 | 1.006 | 103 | 3.74 | 3.20 | 0.78 |
| H | 2.19 | 2.47 | 12.1 | 3.71 | 1.002 | 139 | 3.72 | 4.48 | 1.03 |
| IH | 2.20 | 2.49 | 11.4 | 3.41 | 1.002 | 154 | 3.71 | 4.86 | 1.07 |
| IS | 2.19 | 2.48 | 12.2 | 3.97 | 1.004 | 123 | 3.56 | 4.02 | 0.95 |
| MBIS | 2.19 | 2.48 | 12.4 | 4.04 | 1.003 | 120 | 3.58 | 4.07 | 0.90 |