CBS-QB3 calculation of quantum chemical molecular descriptors of isomeric thiadiazoles

The results of the calculation of several molecular descriptors of isomeric thiadiazoles through the CBS-QB3 model chemistry are presented in this work. The results could be useful in quantitative structure–activity relationship (QSAR) or quantitative structure–property relationship (QSPR) studies of derivatives of the nitrogen-containing analogs of thiophene.