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Inside Cover, Volume 114, Issue 17
Publication year - 2014
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Reports
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.24739
Subject(s) - thermochemistry , cover (algebra) , benchmarking , volume (thermodynamics) , citation , computer science , information retrieval , statistics , library science , mathematics , physics , thermodynamics , economics , engineering , mechanical engineering , management
Thermochemical quantities must be accompanied by uncertainties that unambiguously convey their believed accuracy, which combines the achieved precision and perceived trueness. Branko Rusic reports on page 1097 (DOI: 10.1002/qua.24605 ) that the uncertainties of electronic structure results can be quantified either by benchmarking (Type A) or estimation (Type B), and should adhere to the universally accepted standard in thermochemistry of expressing them as 95% confidence intervals. The ubiquitous Mean Absolute Deviation (MAD) severely underestimates the conventional uncertainty used in thermochemistry.