Table 2.

Charge density analysis performed with Mulliken, Löwdin, Hirshfeld, CM5, QTAIM, and NPA schemes for endohedral X@B₃₉ complex and the predicted charge of X (Q_x predicted)^a obtained within the method proposed in this work. Units are electrons.

X	Mulliken	Löwdin	Hirshfeld	CM5	NPA	AIM	${\mathit{Q}}_{\mathit{X}}$predict.a
F	−0.603	−0.300	−0.334	−0.305	−0.842	−0.822	−0.585 (1s F)
Cl	−0.111	0.758	0.002	0.114	−0.560	−0.618	−0.475 (1s Cl)
Br	−0.326	1.142	0.209	0.417	−0.258	−0.357	−0.251 (1s Br)
NO	0.444	0.842	0.458	0.473	0.127	0.030	0.212 (1s O) 0.253 (1s N)
CN	−0.793	0.162	−0.177	−0.117	−1.070	−0.899	−0.763 (1s N) −0.841 (1s C)
FO	−0.267	0.297	0.027	0.085	−0.532	−0.619	−0.252 (1s F) −0.356 (1s O)
CF	0.014	0.865	0.472	0.582	0.001	0.086	0.176 (1s F) 0.257 (1s C)
Cu	0.187	0.306	0.487	0.825	0.754	0.719	0.416 (1s Cu) 0.391 (2s Cu) 0.398 (3s Cu)
Ag	0.142	0.620	0.506	0.984	0.738	0.586	0.443 (4s Ag)
Au	−0.589	0.705	0.560	0.972	0.799	0.417	0.441 (5s Au)

^aInformation in brackets refer to the atoms and orbitals used for calibration.