. 2021 Oct 1;125(40):9011–9025. doi: 10.1021/acs.jpca.1c06574

Table 3. Reconstructing the Crystallographic Unit Cell Volume from QTAIM Basin Volumes: Volume Error, ΔV^cell, and Cell Charge, Q^cell.

compound	structure type	ΔV^cell [Å³]	Q^cell [e]
LiCl	NaCl	0.104	–0.005
NaCl	NaCl	0.168	0.009
MgO	NaCl	0.039	0.002
CsCl	CsCl	0.004	–0.000
C	diamond	–0.004	0.007
BN	zincbende	0.020	0.000
C	graphite	0.017	0.001
BN	BN-b	0.009	0.001
Na	α-W (bcc)	–0.028	0.001
Al	Cu (fcc)	0.010	0.000
MgB₂	AlB₂	0.014	0.002
LiMgN	MgAgAs	0.010	0.006
N₂	β-N₂	–0.007	0.008
CO₂	CO₂	–0.073	0.000

Table 3. Reconstructing the Crystallographic Unit Cell Volume from QTAIM Basin Volumes: Volume Error, ΔVcell, and Cell Charge, Qcell.