3 datasets found

This data package contains folders of all GIPAW (CASTEP) calculations - geometry optimization as well as NMR parameter calculations - done for the two molecules efavirenz and...

We present a database of energy and NMR chemical shifts DFT calculations of 2500 crystal organic solids. The structures contain only H/C/N/O atoms and were subject to all-atoms...

We present a database of energy and NMR chemical shifts DFT calculations of 4150 crystal organic solids. The structures contain only H/C/N/O/S atoms and were subject to...