Document Type

Article

Publication Date

10-4-2005

Abstract

This atlas of diatomic-molecular vibration frequencies parallels the previously offered Atlas of Internuclear Separations. The Atlas was produced by mining the data from Huber and Herzberg and training neural network software to forecast new data. New protocols were employed with the powerful software, which was originally designed for forecasting the financial markets. The Atlas presents 1920 additional vibration frequencies for use until critical tables are available to fill the needs more precisely. The precision of the predictions is characterized by the average fractional 1% confidence limit, that is, 10.66%. The accuracies of the predictions are determined in two ways. First, 221 of the 224 Huber and Herzberg data values used for training and validation fall within the prediction confidence limits or fall outside by less than 10% of the Huber and Herzberg values, and 181 values agree (within the limits). Second, 87 of 101 comparison data values, consisting of literature data and some additional Huber and Herzberg values, fall within the prediction confidence limits or fall outside by less than half the prediction values, and 44 of the 101 values agree (within the limits).

Comments

This article was published in the Journal of Chemical Information and Modeling 2006, 46, 820-825.

Peer Reviewed

1

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