Erratum to: J Mol Model

DOI 10.1007/s00894-012-1412-5

The original version of this article unfortunately contained a mistake. On page 3, line 15 - the sentence “The R2 statistic can range from −1 to 1, with 1 representing perfect positive correlation and −1 representing perfect negative correlation” should be corrected to “The values of R squared range from 0 to 1 and the R correlation can range from −1 to 1, with 1 representing perfect positive correlation and −1 representing perfect negative correlation”.