2,4-Diazido-5-iodo-pyrimidine crystal under high pressure: A comparison of DFT and DFT-D studies

► High pressure effect on the structural changes of DAIP crystal was studied. ► Dispersion correction plays a role only at very low pressure. ► The results of DFT and DFT-D are close except the different turning point. ► The behaviors of the two azidos under the high pressure are rather different.