Aniline/ 4Au | 4Au- Aniline | Diff. Aniline | 2-NA | 4Au- 2NA | Diff. 2-NA | 3-NA | 4Au- 3NA | Diff. 3-NA | 4-NA | 4Au- 4NA | Diff. 4-NA | NBz | 4Au- NBz | Diff. NBz | |
H1 | 0.138 | 0.156 | 0.018 | 0.178 | 0.193 | 0.015 | 0.227 | 0.239 | 0.012 | 0.173 | 0.169 | −0.004 | |||
C2 | −0.297 | −0.232 | 0.065 | −0.348 | −0.303 | 0.045 | −0.052 | −0.270 | −0.218 | −0.347 | −0.288 | 0.059 | 0.034 | −0.343 | −0.377 |
C3 | −0.132 | 0.706 | 0.838 | 0.008 | −0.064 | −0.072 | −0.096 | −0.082 | 0.014 | −0.322 | −0.325 | −0.003 | −0.968 | −0.076 | 0.892 |
C4 | −0.144 | −0.210 | −0.066 | 0.005 | −0.018 | −0.023 | −0.183 | −0.094 | 0.089 | −0.024 | −0.336 | −0.312 | −0.602 | −0.093 | 0.509 |
C5 | −0.144 | −0.210 | −0.066 | −0.303 | −0.340 | −0.037 | −0.183 | −0.205 | −0.022 | −0.025 | 0.254 | 0.279 | −0.602 | −0.138 | 0.464 |
C6 | −0.080 | −0.260 | −0.180 | 0.003 | 0.087 | 0.084 | −0.178 | −0.158 | 0.020 | −0.027 | 0.050 | 0.077 | 0.624 | −0.278 | −0.902 |
C7 | −0.077 | −0.259 | −0.182 | −0.006 | 0.063 | 0.069 | −0.056 | 0.120 | 0.176 | −0.027 | −0.065 | −0.038 | 0.624 | 0.176 | −0.448 |
H8 | 0.158 | 0.180 | 0.022 | 0.243 | 0.248 | 0.005 | 0.239 | 0.253 | 0.014 | 0.181 | 0.202 | 0.021 | |||
H9 | 0.159 | 0.180 | 0.021 | 0.165 | 0.171 | 0.006 | 0.187 | 0.197 | 0.010 | 0.239 | 0.240 | 0.001 | 0.181 | 0.204 | 0.023 |
H10 | 0.128 | 0.123 | −0.005 | 0.147 | 0.165 | 0.018 | 0.142 | 0.149 | 0.007 | 0.163 | 0.174 | 0.011 | 0.265 | 0.242 | −0.023 |
H11 | 0.128 | 0.123 | −0.005 | 0.220 | 0.217 | 0.000 | 0.163 | 0.174 | 0.011 | 0.265 | 0.234 | −0.031 | |||
N12 | −0.307 | −0.394 | −0.087 | −0.353 | −0.341 | 0.012 | −0.312 | −0.310 | 0.002 | −0.291 | −0.296 | −0.005 | |||
H13 | 0.234 | 0.259 | 0.025 | 0.312 | 0.279 | −0.033 | 0.250 | 0.255 | 0.005 | 0.252 | 0.264 | 0.012 | |||
H14 | 0.234 | 0.259 | 0.025 | 0.265 | 0.311 | 0.046 | 0.247 | 0.252 | 0.005 | 0.252 | 0.265 | 0.013 | |||
N15 | −0.211 | −0.094 | 0.117 | −0.186 | −0.031 | 0.155 | −0.179 | −0.011 | 0.168 | −0.136 | −0.030 | 0.106 | |||
O16 | −0.021 | −0.038 | −0.017 | −0.014 | 0.002 | 0.016 | −0.034 | −0.029 | 0.005 | −0.018 | −0.004 | 0.014 | |||
O17 | −0.085 | −0.008 | 0.077 | −0.013 | −0.003 | 0.010 | −0.034 | −0.029 | 0.005 | −0.018 | 0.000 | 0.018 | |||
Au18 | 0.152 | 0.351 | 0.199 | 0.296 | 0.144 | 0.319 | 0.167 | 0.325 | 0.173 | 0.320 | 0.168 | ||||
Au19 | 0.152 | −0.149 | −0.301 | −0.100 | −0.252 | −0.096 | −0.248 | −0.104 | −0.256 | −0.093 | −0.245 | ||||
Au20 | −0.152 | −0.312 | −0.160 | −0.253 | −0.101 | −0.250 | −0.098 | −0.259 | −0.107 | −0.247 | −0.095 | ||||
Au21 | −0.152 | −0.312 | −0.160 | −0.253 | −0.101 | −0.249 | −0.097 | −0.258 | −0.106 | −0.245 | −0.093 | ||||
Anet | −0.002 | 0.421 | 0.423 | −0.001 | 0.311 | 0.312 | 0.000 | 0.278 | 0.281 | −0.002 | 0.295 | 0.297 | 0.003 | 0.265 | 0.262 |
Clnet | 0.000 | −0.422 | −0.422 | −0.310 | −0.310 | −0.276 | −0.276 | −0.296 | −0.296 | −0.265 | −0.265 |