Table 2.

Mean structural bond distances (Å) and angles (°) from QC^a calculations and AIMD^b simulations.

	1	2	4	5
Cr─N (QC)	2.102	2.125	2.134	2.116
Cr─N (AIMD)	2.213	2.197	2.214	2.200
FWHM	0.120	0.118	0.128	0.123
N─Cr─NBite (QC)	80.7	80.9	89.5	80.9
N─Cr─NBite (AIMD)	79.8	81.0	89.4	80.9
N─Cr─Nadj (QC)	93.1	94.0	90.1	93.8
N─Cr─Nadj (AIMD)	93.2	92.6	89.5	92.6
N─Cr─Nopp (QC)	171.3	170.9	178.6	170.6
N─Cr─Nopp (AIMD)	166.2	169.2	173.8	168.9

^aQC = Quantum chemical.

^bAIMD = Ab initio molecular dynamics