HAB79: A new molecular dataset for benchmarking DFT and DFTB electronic couplings against high-level ab initio calculations.
Saved in:
| Title: | HAB79: A new molecular dataset for benchmarking DFT and DFTB electronic couplings against high-level ab initio calculations. |
|---|---|
| Authors: | Ziogos, Orestis George1 (AUTHOR) o.ziogos@ucl.ac.uk, Kubas, Adam2 (AUTHOR), Futera, Zdenek3 (AUTHOR), Xie, Weiwei4 (AUTHOR), Elstner, Marcus4 (AUTHOR), Blumberger, Jochen1 (AUTHOR) j.blumberger@ucl.ac.uk |
| Source: | Journal of Chemical Physics. 12/21/2021, Vol. 155 Issue 23, p1-13. 13p. |
| Database: | Academic Search Ultimate |
| ISSN: | 00219606 |
|---|---|
| DOI: | 10.1063/5.0076010 |
