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This difference may be ascribed to numerical differences of the descriptors from different basis set calculations.
Nve was selected by both basis set calculations, which may indicate that the nature of the NCIs is mainly electronic.
Localised basis set calculations were performed using the Spanish Initiative for Electronic Simulations with Thousands of Atoms (siesta)[48] software.
B3LYP method with 6-311++G** 6-311++G**calculations have basiscarried out setcalculations study thavetructural, electric and spectroscopic properties of all chlorothiophenes.
The optimized geometries, harmonic vibrational wavenumbers and intensities of vibrational bands of trans-3- trans-4-imidazolyl) trans-3- trans-4-imidazolyleen carried outrans-3- trans-4-imidazolyl trans-3- trans-4-imidazolyld,p) basis setrans-3- trans-4-imidazolylstigacrylic
After the time patients had an event or were censored, they were excluded from the risk set calculations.
Similar(47)
Thus, we cached the ancestor set calculation: When the ancestors of an object are first generated, the set is stored as a secondary property of the object.
Signals from cross-hybridizing probes are averaged into the probe set calculation leading to increased "noise" in the analysis.
After confirmatory RT-PCR studies the analysis of the probe signals suggested that differences in single probe versus probe set calculation were a major reason for the differences observed between the two analysis methods (RMA, CI).
CNA enables the setting of a maximum cardinality (maximum number of interventions allowed) for each minimal intervention set calculation.
[56] The CCSD-F12b and (T) contributions to the correlation energy are extrapolated separately, before summation with the HF reference energy (including CABS singles relaxation [57] as implemented in molpro) 58, 59 from the largest basis set calculation carried out.
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