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Parameter errors in LAOCOON 3 calculations
Author(s) -
Ewing D. F.
Publication year - 1975
Publication title -
organic magnetic resonance
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.483
H-Index - 72
eISSN - 1097-458X
pISSN - 0030-4921
DOI - 10.1002/mrc.1270071012
Subject(s) - mean squared error , linearity , computer science , curve fitting , statistics , mathematics , algorithm , engineering , electrical engineering
Some model calculations with LAOCOON 3 have been used to show that the mean error in the calculated coupling constants is linearly related to the root mean square error in the transition frequencies. On the basis of this linearity it is shown that the ‘probable’ error parameter of LAOCOON 3 should be increased by a factor of 2·5 to give more realistic errors.