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. Author manuscript; available in PMC: 2010 Sep 1.
Published in final edited form as: J Comput Chem. 2009 Sep;30(12):1821–1838. doi: 10.1002/jcc.21183

Table 8.

Comparison of experimental and calculated pure solvent properties for pyridine, pyrimidine and pyrrole.

Drude Experimental data
T (K) Vm(Å3) ΔHvap Vm(Å3) ΔHvap
Pyridine 298.2 131.95±0.30 9.64±0.02 133.00 9.62
313.2 133.99±0.53 9.47±0.03 - 9.38a
Pyrimidine 298.2 116.20±0.26 11.88±0.03 130.38b
116.75c 		11.92
Pyrrole 298.2 115.05±0.07 10.83±0.01 114.88 10.84
403.0 128.67±0.84 8.84±0.07 - 9.26
a

Experimental data from Ref. 115.

b

Experimental data from Ref. 100.

c

Experimental data from Ref. 116.