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The accuracy of our calculation was checked by comparing the compressibility factor, Z of the gaseous products, with those obtained from Aspen-HYSYS.
Therefore, possible variations in the absolute activity, caused by addition of salts or inhibitors, would not affect the accuracy of our calculation approach.
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Collision efficiency results are also compared to previous results to further illustrate the accuracy of our calculations.
The accuracy of our calculations is assessed through comparisons between theoretical results and experimental measurements (where available) for lattice parameters, elastic properties and formation energies.
To evaluate the accuracy of our calculations, the energy response of each radiator was measured in a mono-energetic neutron field at the Facility of Radiation Standard (FRS) of the Japan Atomic Energy Agency JAEAAtomic Energy Agency JAEA
Firstly, to verify the accuracy of our calculations, we perform investigations on the arsenene and antimonene nanosheets.
We have examined the accuracy of our calculations by studying the influence of different strains on the properties of BTO and PTO, respectively [12 15]. Figure 2a shows the uniaxial tensile stress σ33 as a function of strain η3.
Simulation results from both deletion and insertion of electrostatics and Lennard-Jones interactions provide a rudimentary assessment of the accuracy of our calculations (note that there may be inaccuracies in the atomic models but that is beyond the scope of this study).
The free energy surface in the rectangular area between these two points is within the relative accuracy of our calculations (1 kcal/mol) and is equal to 30 kcal/mol (for the parent methyl triphosphate in 1 M concentration, pH 7 and 298 K).
Therefore, when the measured gene-specific variance σ m was above the uniform technical variance, this value was used as the estimate of σ nP: Equation 5: σ n P = max (σ m, σ t ) To improve the accuracy of our calculations of variance, we assumed that the gene-specific variance will be constant across all four species because gene function is likely to be conserved.
We then confirm the accuracy of our numerical calculations in some selected scenarios by comparing our numerical calculations with simulation results.
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