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. Author manuscript; available in PMC: 2023 Oct 10.
Published in final edited form as: J Chem Inf Model. 2022 Sep 29;62(19):4713–4726. doi: 10.1021/acs.jcim.2c00758

Table 5:

Performance of recalibrated models in predicting condensed phase properties of liquid NMA at 308 K. Statistical errors are estimated from block averaging.

ρ (g/cc) Dself × 105 cm2/s ΔHv (kcal/mol) ϵ

Expt. 0.946a 0.411b 12.6 – 13.8c 172d
Orig. 0.948 ± 0.007 0.293 ± 0.013 14.7 ± 2.3 107 ± 2
Set1 0.969 ± 0.007 0.744 ± 0.021 13.1 ± 2.3 87 ± 1
Set2 0.970 ± 0.005 0.341 ± 0.016 15.6 ± 2.4 83 ± 1
Set3 0.835 ± 0.010 0.184 ± 0.006 14.0 ± 2.3 118 ± 3
Set4 0.970 ± 0.005 0.081 ± 0.005 16.8 ± 2.3 97 ± 3
Set5 0.916 ± 0.006 0.490 ± 0.010 13.0 ± 2.2 123 ± 1
a

taken from Ref. 85

b

from Ref. 78

c

from Ref. 86 and

d

from Ref. 87.