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Factorial design calculations clearly show that these frequencies are affected mostly by inclusion of electron correlation on the calculation level.
The optimized F…H and H…O distances in isolated HF and H2O molecules are 0.966 and 0.949 Å at the same calculation level, respectively.
The horizontal dimension (square) is adjusted to the distance of the reservoir from the calculation level, accounting for the accuracy issue.
The resistance to flow is observed to be well lower than what conventional models predict for these diameters, a phenomena often attributed to water-nanostructure interactions (see, e.g.,[1]) though not yet fully understood at the quantitative calculation level.
The following assumptions were used for sample size calculation: level of confidence 95%, margin of error 6%, baseline level of risk factors 35%, expected response rate 95%.
The calculation level (farm versus national) should therefore be verified before attempting across-country comparisons, at least when including data from the Netherlands.
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The efficiency is maintained through set of acceleration techniques introduced at all important calculation levels.
The molecular and electronic structures of MoO(O2 2 (1), MoO(O2 2 OPy) (2) and MoO(O2 2 OPy)(H2O) (3) complexes were investigated at the Hartree Fock and density functional method (B3LYP) calculation levels.
All calculation levels agree on the trend of decreasing ion-water interaction with the increasing number of water molecules.
The largest r(F…O) also appears in the C3h structure at PM6 level, while other higher calculation levels favor the C3 structure.
The largest θ(F…H-O) appears in the Cs structure at the PM6 level, while other higher calculation levels prefer the C3h symmetry.
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