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