Using CCSD(T)-accurate path integral simulations of water, the authors predict the 1H NMR relaxation rate at 28 MHz as 0.278 s^-1, within the 0.280 ± 0.003 s^-1 experimental value.
The corresponding reorientational correlation times are: τ HH 2 = (2.16±0.02) ps (CCMD H2O), τ HH 2 = (2.48± 0.01) ps (TIP4P/2005), and τ DD 2 = (2.80 ± 0.04) ps (CCMD D2O)
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When Theory Meets Experiment: What Does it Take to Accurately Predict $^1$H NMR Dipolar Relaxation Rates in Neat Liquid Water from Theory?
Using CCSD(T)-accurate path integral simulations of water, the authors predict the 1H NMR relaxation rate at 28 MHz as 0.278 s^-1, within the 0.280 ± 0.003 s^-1 experimental value.