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Compared with the reference calculations, some give an identical response.
The required numerical validation of the reference calculations is bypassed in developing the Eulerian code from an already checked single reaction path code.
This picture is obtained with the reference calculations and with our new functional but not with BP86.
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The root mean square deviation (RMSD) is calculated by comparison against the reference calculation which solves the entire EEM matrix (Full EEM), using 64-bit precision numbers.
The results obtained by using this method compare well with the reference calculation.
Due to the limitation on computational resources, for some molecules the reference calculation was *EEM Cutoff, with a cutoff radius of 17 Å.
The variant branch rate for the simulated data closely matches the reference calculation, except for very small k.
All possible permutations of 2, 3 or 4 DMA were calculated, and the differentially expressed PS of all these conditions were identified (using the same method as for the reference calculation).
For comparison of the calculated isotropic HFS constants with the experimental data and reference calculations from the literature see Table 1.
It is in particular the case of the APOLLO3® reference calculation route that is currently considered for SFR applications.
The main reference calculation methods are both the norm ISO 22628, which addresses the automotive industry, and the IEC/TR 62635 report, which addresses the electrical and electronic equipment industry.
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Justyna Jupowicz-Kozak
CEO of Professional Science Editing for Scientists @ prosciediting.com