Description
Atomic NBO charges for non-hydrogen atoms in 2973 small organic molecules at the B3LYP/6-31G*//DFTB level of theory.
| Date made available | 10 Nov 2015 |
|---|---|
| Publisher | figshare |
Atom Condensed Fukui Functions Calculated for 2973 Organic Molecules
- João Montargil Aires de Sousa (Creator)
Dataset