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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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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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DbLabel: Academic Search Ultimate
An: 154272631
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PubType: Academic Journal
PubTypeId: academicJournal
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  Data: HAB79: A new molecular dataset for benchmarking DFT and DFTB electronic couplings against high-level ab initio calculations.
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  Data: <searchLink fieldCode="AR" term="%22Ziogos%2C+Orestis+George%22">Ziogos, Orestis George</searchLink><relatesTo>1</relatesTo> (AUTHOR)<i> o.ziogos@ucl.ac.uk</i><br /><searchLink fieldCode="AR" term="%22Kubas%2C+Adam%22">Kubas, Adam</searchLink><relatesTo>2</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Futera%2C+Zdenek%22">Futera, Zdenek</searchLink><relatesTo>3</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Xie%2C+Weiwei%22">Xie, Weiwei</searchLink><relatesTo>4</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Elstner%2C+Marcus%22">Elstner, Marcus</searchLink><relatesTo>4</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Blumberger%2C+Jochen%22">Blumberger, Jochen</searchLink><relatesTo>1</relatesTo> (AUTHOR)<i> j.blumberger@ucl.ac.uk</i>
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  Data: <searchLink fieldCode="JN" term="%22Journal+of+Chemical+Physics%22">Journal of Chemical Physics</searchLink>. 12/21/2021, Vol. 155 Issue 23, p1-13. 13p.
PLink https://search.ebscohost.com/login.aspx?direct=true&site=eds-live&db=asn&AN=154272631
RecordInfo BibRecord:
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        Value: 10.1063/5.0076010
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      – Code: eng
        Text: English
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        PageCount: 13
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      – TitleFull: HAB79: A new molecular dataset for benchmarking DFT and DFTB electronic couplings against high-level ab initio calculations.
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            NameFull: Ziogos, Orestis George
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            NameFull: Kubas, Adam
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            NameFull: Futera, Zdenek
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            NameFull: Xie, Weiwei
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            NameFull: Elstner, Marcus
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            NameFull: Blumberger, Jochen
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            – D: 21
              M: 12
              Text: 12/21/2021
              Type: published
              Y: 2021
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            – TitleFull: Journal of Chemical Physics
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