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HAB79: A new molecular dataset for benchmarking DFT and DFTB electronic couplings against high-level ab initio calculations.

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Bibliographic Details
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
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