Table 4.

Values of C(T) in cm⁶/mol² for D₂O using various approximations and potentials and interpolated from experimental sources. The rigid-monomer calculations used potentials evaluated at the average ground rovibrational state geometry of D₂O. The uncertainties are the statistical uncertainties of the calculation.

	Temperature (K)
	300		500		600		700		1000
	value	unc	value	unc	value	unc	value	unc	value	unc
CCpol−8sf (rigid)	−2.53 ×106	4×104	9158	125	5277	50	2970	12	871	3
CCpol−8sf+CCpol3 (rigid, classical)	−1.97 ×107	4×105	−13291	453	−197	140	878	63	605	12
CCpol−8sf+CCpol3 (rigid, semiclassical)	−1.14×107	3×105	−10431	423	129	110	1031	40	592	14
CCpol−8sf+CCpol3 (rigid)	−1.18×107	3×105	−10937	445	−85	144	1042	56	582	11
CCpol−8sf + CCpol3 (flexible)	−1.07 ×107	3×105	−11966	499	103	193	1057	62	683	17
MB−pol (rigid)	−1.34×107	4×105	−14751	406	−1664	134	144	49	385	12
MB−pol (flexible)	−1.61×107	5×105	−19018	513	−1987	131	−15	58	351	15
Kell78			−17500		790		1320