Potential Functions and Thermodynamic Properties of UC, UN, and UH

Table 4

Entropy and heat capacity of UH.

Temp. (K)	QCISD		Morse
	CP (J/mol/K)	S (J/mol/K)	CP (J/mol/K)	S (J/mol/K)
298.2	29.46	217.97	29.46	217.97
400.0	30.32	226.74	30.31	226.74
500.0	31.37	233.61	31.36	233.61
600.0	32.37	239.42	32.36	239.41
700.0	33.23	244.48	33.22	244.47
800.0	33.93	248.96	33.92	248.95
900.0	34.49	252.99	34.48	252.98
1000.0	34.93	256.65	34.93	256.63
1100.0	35.29	259.99	35.29	259.98
1200.0	35.59	263.07	35.58	263.06
1300.0	35.82	265.93	35.82	265.92
1400.0	36.02	268.59	36.01	268.58
1500.0	36.18	271.08	36.18	271.07

As the frequency computation was not executed in G09 software for the QCISD (T) method, we instead used the frequencies from QCISD.