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Session:
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9D - Uncertainties Session International
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Date & Time:
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Thursday August 10, 8:30 AM - 10:00 AM
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Paper Title:
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Uncertainty Associated with Virtual Measurements from Computational Quantum Chemistry Models
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Speaker:
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Raghu Kacker, Mathematical Statistician
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CoAuthors:
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Karl K. Irikura, Russell D. Johnson III
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Speaker Info
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Company:
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National Institute of Standards and Technology
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Address:
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Mail Stop 8910
, 100 Bureau Dr. Gaithersburg, MD, 20899, United States
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Phone:
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301-975-2109
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Email:
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raghu.kacker@nist.gov
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Abstract:
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By a virtual measurement we mean the output of a computational model as an alternative to a physical measurement which is determined from a laboratory experiment. As computational models improve, virtual measurements are being increasingly regarded on the same footing as physical measurements. Any measurement, whether physical or virtual, is incomplete without a quantitative and valid expression of its associated uncertainty. We discuss an approach for quantifying the uncertainty associated with a virtual measurement determined from a computational quantum chemistry model. The proposed approach is based on the Guide to the Expression of Uncertainty in Measurement (GUM) published by the International Organization for Standardization (ISO), and it uses the Computational Chemistry Comparison and Benchmark Database (CCCBDB) maintained by the U.S. National Institute of Standards and Technology (NIST). The proposed approach has generated great interest among physical chemists.
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