Table 2.
PIMC values of B(T) in cm3/mol for D2O for various approximations and potentials. The uncertainties are the statistical uncertainties of the calculation. All rigid-monomer calculations used the appropriate D2O geometry.
| Temperature (K) | Hill-MacMillan | CCpol-8sf (flexible) |
MB-pol (flexible) |
CCpol-8sf (rigid) |
MB-pol (rigid) |
|---|---|---|---|---|---|
| 200 | −13406 | −15675.(23) | −15832.(38) | −16267.(38) | −15397.(23) |
| 225 | −5890 | −6369.(9) | −6396.(15) | −6591.(12) | −6177.(15) |
| 250 | −3052 | −3171.(4) | −3161.(8) | −3210.(5) | −3075.(5) |
| 273.15 | −1855.1 | −1901.8(22) | −1887.(4) | −1899.(4) | −1846.(4) |
| 300 | −1153.2 | −1174.3(17) | −1159.4(18) | −1158.6(20) | −1133.9(13) |
| 325 | −799.1 | −811.9(13) | −799.3(18) | −797.8(12) | −781.0(9) |
| 350 | −585.9 | −595.4(5) | −585.3(10) | −580.2(7) | −568.8(6) |
| 375 | −448.8 | −453.9(6) | −445.4(7) | −441.2(7) | −437.4(10) |
| 400 | −355.7 | −358.8(9) | −352.3(9) | −346.6(6) | −345.5(4) |
| 450 | −240.8 | −240.9(3) | −236.3(6) | −230.4(4) | −231.3(3) |
| 500 | −174.61 | −173.6(4) | −169.9(3) | −164.33(23) | −166.08(21) |
| 550 | −132.31 | −130.6(5) | −128.1(3) | −122.8(4) | −125.00(24) |
| 600 | −103.21 | −102.0(4) | −99.4(3) | −94.43(21) | −96.81(16) |
| 700 | −65.97 | −65.9(3) | −64.35(24) | −59.97(18) | −62.36(17) |
| 800 | −43.25 | −44.6(3) | −43.39(21) | −39.75(14) | −41.95(14) |
| 900 | −27.95 | −31.5(3) | −30.14(20) | −26.86(14) | −28.57(16) |
| 1000 | −16.93 | −21.7(3) | −20.64(19) | −17.63(11) | −19.51(12) |
| 1250 | 0.72 | −8.0(2) | −7.14(13) | −4.48(8) | −6.16(6) |
| 1500 | 11.40 | −1.0(2) | 0.13(13) | 2.42(9) | 0.97(8) |
| 1750 | 18.79 | 3.7(3) | 4.51(12) | 6.61(6) | 5.25(5) |
| 2000 | 24.41 | 6.6(3) | 7.31(12) | 9.38(6) | 8.20(6) |