2-PHP

$f_k^{-}$

C(1) 0.039

C(3) 0.033

C(4) 0.025

O(10) 0.027

O(11) 0.096

$f_k^{+}$

0.037

0.011

0.066

0.004

0.055

Mulliken Charges

−0.147

−0.161

−0.134

−0.483

−0.441

3-DBP

$f_k^{-}$

C(1) 0.062

O(7) 0.136

C(9) −0.021

C(13) −0.020

C(14) −0.018

$f_k^{+}$

0.096

0.042

−0.021

−0.021

−0.019

Mulliken Charges

−0.208

−0.448

−0.296

−0.243

−0.295

2-HBS

$f_k^{-}$

O(7) 0.155

C(8) −0.019

C(11) −0.010

O(12) 0.035

O(13) 0.016

$f_k^{+}$

0.045

−0.02

−0.013

0.043

0.032

Mulliken Charges

−0.473

−0.316

−0.340

−0.336

−0.433

9-ZTD

$f_k^{-}$

C(1) −0.010

C(4) −0.025

C(7) −0.028

C(9) −0.018

C(13) −0.020

$f_k^{+}$

−0.003

−0.004

−0.004

−0.010

−0.094

Mulliken Charges

−0.280

−0.254

−0.247

−0.200

−0.244

1-EHD

$f_k^{-}$

C(2) −0.019

C(3) −0.015

C(11) −0.010

C(13) −0.020

O(16) 0.198

$f_k^{+}$

−0.037

−0.034

−0.074

−0.040

0.012

Mulliken Charges

−0.194

−0.189

−0.189

−0.204

−0.431