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. 2024 Feb 23;26(10):8141–8147. doi: 10.1039/d4cp00297k

Cutoff dependence of results for liquid TIP4P water (N = 501)a.

Cutoff (Å) Energy Volume ΔHvap Density
7.0 −5047.60 15 094.41 10.667 0.99293
8.0 −5043.03 15 056.91 10.658 0.99541
9.0 −5027.39 14 978.71 10.627 1.00060
10.0 −5041.09 14 947.37 10.654 1.00252
11.0 −5030.30 15 034.18 10.633 0.99681
11.5 −5023.28 15 055.02 10.619 0.99553
12.0 −5014.14 15 060.41 10.601 0.99518
Exptb 10.51 0.997
a

Energies in kcal mol−1; volume in Å3; density in g cm−3. Results at 25 °C and 1 atm. for averaging for 1 B Monte Carlo configurations except 5 B for cutoff = 10.0 Å.

b

See ref. 31.