Table 1. Vibrational Frequencies (in cm^–1) between 800 and 1000 cm^–1 Calculated for Cu-SAPO-34 with Static DFT and from AIMD Simulations at 298 K.

	static DFT	AIMD
Cu+	983, 964, 877	910, 817
Cu2+	960, 900, 874, 835	888, 876, 833
Cu+–O2	985, 816	862, 850
Cu+–NO	972, 894	920, 888, 855
Cu+–2NO	953, 892	-
Cu+–NO2	961, 885	916, 840
Cu+–2NO2	935, 865, 808	888, 812
Cu+–NH3	969, 905	920, 835
Cu+–2NH3	984, 964	-
Cu2+–ONO–NO2	934, 875, 860	932, 895, 820
Cu2+–NO3–NO	993, 968, 873	930, 868, 815
Cu2+–NO3	946, 861	850
Cu2+–2NO	992, 984, 948, 883	900
Cu2+–2NH3	990, 921, 859	900, 868
Cu2+–4NH3	997	-