Table 1.
Values of B(T) in cm3/mol for H2O for various approximations and potentials. The uncertainties are the statistical uncertainties of the calculation. All results were obtained using PIMC unless noted otherwise.
| Temperature (K) | Harvey-Lemmon | CCpol-8sf (flexible) |
MB-pol (flexible) |
CCpol2 (rigid) |
CCpol2 (rigid, semiclassical) |
CCpol2 (rigid, classical) |
MB-pol (rigid) |
|---|---|---|---|---|---|---|---|
| 200 | −15190 | −12451.(19) | −12694.(44) | −12887.(22) | −13010.(32) | −23825.(58) | −12291.(21) |
| 225 | −6516 | −5362.(8) | −5386.(13) | −5445.(11) | −5381.(10) | −8620.(16) | −5330.(11) |
| 250 | −3252 | −2789.8(26) | −2786.(6) | −2813.(4) | −2744.(5) | −3985.(7) | −2678.(5) |
| 273.15 | −1916.9 | −1716.3(20) | −1703.(4) | −1694.(3) | −1661.(3) | −2259.(5) | −1634.(3) |
| 300 | −1163.0 | −1085.6(10) | −1070.6(27) | −1061.2(11) | −1042.2(22) | −1330.1(20) | −1034.5(15) |
| 325 | −795.9 | −763.1(9) | −748.4(9) | −742.2(10) | −727.4(14) | −893.5(15) | −730.1(11) |
| 350 | −580.1 | −566.4(7) | −555.4(11) | −547.4(11) | −536.4(10) | −636.5(9) | −537.7(7) |
| 375 | −443.3 | −437.7(5) | −426.7(8) | −417.6(7) | −411.7(7) | −478.4(7) | −413.0(6) |
| 400 | −351.1 | −348.6(5) | −340.4(7) | −330.8(5) | −326.2(5) | −372.4(6) | −329.1(5) |
| 450 | −237.5 | −236.5(4) | −229.8(6) | −221.2(3) | −220.0(4) | −244.8(5) | −222.4(2) |
| 500 | −171.97 | −171.4(3) | −166.7(3) | −160.4(3) | −158.3(4) | −172.4(4) | −161.6(3) |
| 550 | −130.18 | −130.28(28) | −125.5(4) | −119.81(15) | −118.97(25) | −128.3(3) | −121.94(19) |
| 600 | −101.66 | −102.02(22) | −98.2(4) | −93.15(21) | −92.36(25) | −98.70(24) | −94.61(20) |
| 700 | −65.94 | −66.05(22) | −63.41(23) | −59.29(16) | −58.88(19) | −62.46(21) | −61.08(15) |
| 800 | −45.00 | −44.60(16) | −43.19(20) | −39.52(13) | −38.93(19) | −41.28(18) | −40.93(14) |
| 900 | −31.51 | −31.74(21) | −30.38(22) | −26.48(17) | −26.50(17) | −27.58(13) | −28.24(13) |
| 1000 | −22.22 | −22.40(19) | −20.90(21) | −17.79(17) | −17.54(14) | −18.55(12) | −19.28(11) |
| 1250 | −8.35 | −8.66(18) | −7.26(13) | −4.90(8) | −4.58(8) | −5.04(10) | −6.02(9) |
| 1500 | −0.84 | −1.00(16) | 0.10(14) | 2.28(6) | 2.33(9) | 2.08(8) | 1.06(7) |
| 1750 | 3.78 | 3.80(19) | 4.36(10) | 6.40(7) | 6.36(7) | 6.20(6) | 5.39(5) |
| 2000 | 6.85 | 5.79(21) | 7.23(9) | 9.09(4) | 9.19(4) | 8.88(6) | 8.16(5) |