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. Author manuscript; available in PMC: 2018 Feb 7.
Published in final edited form as: J Chem Phys. 2017 Feb 7;146(5):054304. doi: 10.1063/1.4974993

Table VI.

Calculated values of B12 (in cm3/mol) as a function of temperature T, calculated with the fully flexible model Utot,15 = V15 + VH2 + VCO and at various levels of approximation. All calculations use PIMC except for the classical (cl) and semiclassical (semi) results reported in the last two columns. The expanded uncertainty U(B12) in the third column, in cm3/mol and reported with coverage factor k = 2, is for the fully flexible calculation and incorporates both contributions from the uncertainty of the pair potential and the statistical uncertainty of the PIMC calculation.

T (K) V15 +VH2 +VCO U(B12) V15(re) V15(r0) 〈V15〉0 〈V15〉T 〈V15〉0 (cl) 〈V15〉0 (semi)
10 −4296 313 −4132 −4572 −4518 −4519 −101765 −1325
15 −1364 68.2 −1343 −1445 −1434 −1434 −5819 −616
20 −722.9 30.5 −712.0 −757.6 −752.4 −752.0 −1684.4 −491.0
25 −470.9 17.2 −461.6 −487.6 −485.3 −485.0 −834.2 −387.4
30 −339.2 11.4 −331.8 −349.4 −347.8 −347.8 −521.5 −307.0
40 −207.2 6.5 −202.3 −212.4 −211.4 −211.5 −277.8 −203.3
50 −142.8 4.6 −138.7 −145.5 −144.9 −144.9 −179.2 −143.7
60 −104.3 3.7 −101.3 −106.4 −105.9 −105.9 −126.9 −106.3
80 −61.61 2.46 −59.50 −62.80 −62.52 −62.51 −72.78 −63.37
100 −38.67 1.85 −36.98 −39.35 −39.17 −39.17 −45.38 −39.82
125 −21.68 1.47 −20.32 −22.04 −21.86 −21.91 −25.78 −22.33
150 −11.04 1.15 −9.88 −11.20 −11.09 −11.10 −13.81 −11.40
175 −3.81 1.00 −2.84 −3.89 −3.80 −3.81 −5.80 −3.99
200 1.44 0.88 2.24 1.37 1.46 1.41 −0.15 1.30
225 5.38 0.74 6.03 5.28 5.37 5.33 4.06 5.24
250 8.40 0.69 8.93 8.30 8.38 8.33 7.28 8.29
275 10.75 0.62 11.22 10.69 10.76 10.71 9.84 10.68
300 12.70 0.59 13.06 12.60 12.68 12.64 11.86 12.61
350 15.51 0.50 15.82 15.47 15.53 15.50 14.88 15.48
400 17.48 0.46 17.75 17.46 17.52 17.49 17.01 17.49
450 18.91 0.41 19.13 18.92 18.96 18.94 18.53 18.94
500 20.00 0.38 20.16 19.99 20.04 20.01 19.66 20.01
600 21.43 0.32 21.53 21.42 21.46 21.45 21.17 21.45
700 22.27 0.31 22.33 22.28 22.31 22.29 22.10 22.30
800 22.79 0.28 22.81 22.78 22.82 22.81 22.65 22.82
900 23.10 0.26 23.09 23.09 23.12 23.12 22.96 23.12
1000 23.28 0.27 23.24 23.26 23.30 23.28 23.15 23.28
1200 23.39 0.23 23.30 23.35 23.37 23.39 23.26 23.37
1400 23.30 0.20 23.19 23.26 23.27 23.29 23.20 23.28
1600 23.09 0.22 22.99 23.07 23.09 23.12 23.01 23.09
1800 22.87 0.22 22.75 22.83 22.85 22.90 22.78 22.85
2000 22.64 0.20 22.48 22.58 22.59 22.65 22.54 22.59