We have applied new methods for performing coupled-cluster calculations to small molecules containing iodine atoms; specifically, NI and N I . Because NI is known to be very reactive, attempts to measure its thermodynamic properties have been challenging at best. To date, N I has not been isolated, and our results suggest that its isolation will be just as challenging. We find that the ΔH (NI )=+307.7 kJ mol and ΔH (N I )=+551.6 kJ mol , confirming that they are unstable with respect to their decomposition products N and I .
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