| Aniline/ 5Au5Cu |
5Au5Cu-Aniline | Diff. Aniline | 2-NA | 5Au5Cu -2NA | Diff. 2-NA | 3-NA | 5Au5Cu -3NA | Diff. 3-NA | 4-NA | 5Au5Cu -4NA | Diff. 4-NA | NBz | 5Au5Cu -NBz | Diff. NBz | |
| H1 | 0.138 | 0.190 | 0.052 | 0.178 | 0.192 | 0.014 | 0.227 | 0.257 | 0.030 | 0.173 | 0.163 | −0.010 | |||
| C2 | −0.297 | −0.310 | −0.013 | −0.348 | −0.317 | 0.031 | −0.052 | −0.084 | −0.032 | −0.347 | −0.415 | −0.068 | 0.034 | −0.306 | −0.340 |
| C3 | −0.132 | 0.536 | 0.668 | 0.008 | 0.106 | 0.098 | −0.096 | 0.488 | 0.584 | −0.322 | 0.533 | 0.855 | −0.968 | −0.019 | 0.949 |
| C4 | −0.144 | −0.316 | −0.172 | 0.005 | −0.089 | −0.094 | −0.183 | −0.184 | −0.001 | −0.024 | −0.191 | −0.167 | −0.602 | −0.157 | 0.446 |
| C5 | −0.144 | −0.232 | −0.088 | −0.303 | −0.332 | −0.029 | −0.183 | −0.335 | −0.152 | −0.025 | 0.010 | 0.035 | −0.602 | −0.124 | 0.478 |
| C6 | −0.080 | −0.242 | −0.162 | 0.003 | −0.089 | −0.092 | −0.178 | −0.564 | −0.386 | −0.027 | −0.416 | −0.389 | 0.624 | 0.011 | −0.613 |
| C7 | −0.077 | −0.627 | −0.550 | −0.006 | 0.103 | 0.109 | −0.056 | −0.510 | −0.454 | −0.027 | −0.634 | −0.607 | 0.624 | −0.004 | −0.628 |
| H8 | 0.158 | 0.235 | 0.077 | 0.243 | 0.220 | −0.023 | 0.239 | 0.318 | 0.079 | 0.181 | 0.188 | 0.007 | |||
| H9 | 0.159 | 0.197 | 0.038 | 0.165 | 0.170 | 0.005 | 0.187 | 0.219 | 0.032 | 0.239 | 0.272 | 0.033 | 0.181 | 0.197 | 0.016 |
| H10 | 0.128 | 0.146 | 0.018 | 0.147 | 0.159 | 0.012 | 0.142 | 0.154 | 0.012 | 0.163 | 0.172 | 0.009 | 0.265 | 0.067 | −0.198 |
| H11 | 0.128 | 0.267 | 0.139 | 0.000 | 0.220 | 0.296 | 0.076 | 0.163 | 0.330 | 0.167 | 0.265 | 0.230 | −0.035 | ||
| N12 | −0.307 | −0.327 | −0.020 | −0.353 | −0.356 | −0.003 | −0.312 | −0.304 | 0.008 | −0.291 | −0.330 | −0.039 | |||
| H13 | 0.234 | 0.257 | 0.023 | 0.312 | 0.328 | 0.016 | 0.250 | 0.268 | 0.018 | 0.252 | 0.270 | 0.018 | |||
| H14 | 0.234 | 0.308 | 0.074 | 0.265 | 0.282 | 0.017 | 0.247 | 0.322 | 0.075 | 0.252 | 0.319 | 0.067 | |||
| N15 | −0.211 | −0.298 | −0.087 | −0.186 | −0.181 | 0.005 | −0.179 | −0.184 | −0.005 | −0.136 | −0.185 | −0.049 | |||
| O16 | −0.021 | −0.041 | −0.020 | −0.014 | 0.032 | 0.046 | −0.034 | 0.002 | 0.036 | −0.018 | 0.049 | 0.067 | |||
| O17 | −0.085 | −0.076 | 0.009 | −0.013 | 0.023 | 0.036 | −0.034 | 0.011 | 0.045 | −0.018 | −0.007 | 0.011 | |||
| Au18 | −0.414 | −0.665 | −0.251 | −0.535 | −0.121 | −0.667 | −0.253 | −0.658 | −0.244 | −0.119 | 0.295 | ||||
| Au19 | −0.512 | 0.055 | 0.567 | −0.227 | 0.285 | 0.136 | 0.648 | 0.114 | 0.626 | 0.028 | 0.540 | ||||
| Au20 | −0.372 | −0.651 | −0.279 | −0.520 | −0.148 | −0.660 | −0.288 | −0.635 | −0.263 | −0.338 | 0.034 | ||||
| Au21 | −0.372 | −0.639 | −0.267 | −0.484 | −0.112 | −0.657 | −0.285 | −0.656 | −0.284 | −0.476 | −0.104 | ||||
| Au22 | −0.049 | −0.604 | −0.555 | −0.538 | −0.489 | −0.600 | −0.551 | −0.606 | −0.557 | −0.579 | −0.530 | ||||
| Cu23 | 0.648 | 0.377 | −0.271 | 0.765 | 0.117 | 0.528 | −0.120 | 0.516 | −0.132 | 0.631 | −0.017 | ||||
| Cu24 | 0.084 | 0.978 | 0.894 | 0.694 | 0.610 | 1.315 | 1.231 | 0.984 | 0.900 | 0.059 | −0.025 | ||||
| Cu25 | 0.150 | 0.424 | 0.274 | 0.256 | 0.106 | 0.452 | 0.302 | 0.438 | 0.288 | 0.171 | 0.021 | ||||
| Cu26 | 0.648 | 0.550 | −0.098 | 0.616 | −0.032 | 0.267 | −0.381 | 0.377 | −0.271 | 0.372 | −0.276 | ||||
| Cu27 | 0.190 | 0.090 | −0.100 | 0.009 | −0.181 | −0.009 | −0.199 | 0.059 | −0.131 | 0.148 | −0.042 | ||||
| Anet | −0.002 | 0.082 | 0.084 | −0.001 | −0.038 | −0.037 | 0.000 | −0.104 | −0.104 | −0.002 | 0.067 | 0.069 | 0.002 | 0.104 | 0.101 |
| Clnet | 0.000 | −0.085 | −0.085 | 0.036 | 0.036 | 0.105 | 0.105 | −0.067 | −0.067 | −0.103 | −0.103 |