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Franzke, Yannick J., Treß, Robert, Pazdera, Tobias M., Weigend, Florian (2019) Error-consistent segmented contracted all-electron relativistic basis sets of double- and triple-zeta quality for NMR shielding constants. Physical Chemistry Chemical Physics, 21 (30). 16658-16664 doi:10.1039/c9cp02382h

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Reference TypeJournal (article/letter/editorial)
TitleError-consistent segmented contracted all-electron relativistic basis sets of double- and triple-zeta quality for NMR shielding constants
JournalPhysical Chemistry Chemical Physics
AuthorsFranzke, Yannick J.Author
Treß, RobertAuthor
Pazdera, Tobias M.Author
Weigend, FlorianAuthor
Year2019Volume21
Issue30
PublisherRoyal Society of Chemistry (RSC)
DOIdoi:10.1039/c9cp02382hSearch in ResearchGate
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Mindat Ref. ID4037350Long-form Identifiermindat:1:5:4037350:8
GUID0
Full ReferenceFranzke, Yannick J., Treß, Robert, Pazdera, Tobias M., Weigend, Florian (2019) Error-consistent segmented contracted all-electron relativistic basis sets of double- and triple-zeta quality for NMR shielding constants. Physical Chemistry Chemical Physics, 21 (30). 16658-16664 doi:10.1039/c9cp02382h
Plain TextFranzke, Yannick J., Treß, Robert, Pazdera, Tobias M., Weigend, Florian (2019) Error-consistent segmented contracted all-electron relativistic basis sets of double- and triple-zeta quality for NMR shielding constants. Physical Chemistry Chemical Physics, 21 (30). 16658-16664 doi:10.1039/c9cp02382h
In(2019) Physical Chemistry Chemical Physics Vol. 21 (30) Royal Society of Chemistry (RSC)

See Also

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Weigend, Florian, Ahlrichs, Reinhart (2005) Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy. Physical Chemistry Chemical Physics, 7 (18). 3297pp. doi:10.1039/b508541a
Bruder, Florian, Franzke, Yannick J., Weigend, Florian (2022) Paramagnetic NMR Shielding Tensors Based on Scalar Exact Two-Component and Spin–Orbit Perturbation Theory. The Journal of Physical Chemistry A, 126 (30) 5050-5069 doi:10.1021/acs.jpca.2c03579
Weigend, Florian, Baldes, Alexander (2010) Segmented contracted basis sets for one- and two-component Dirac–Fock effective core potentials. The Journal of Chemical Physics, 133 (17). 174102pp. doi:10.1063/1.3495681
Martins, L.S.C., Jorge, F.E., Machado, S.F. (2015) All-electron segmented contraction basis sets of triple zeta valence quality for the fifth-row elements. Molecular Physics, 113. 3578-3586 doi:10.1080/00268976.2015.1040095
Campos, C.T., de Oliveira, A.Z., Ferreira, I.B., Jorge, F.E., Martins, L.S.C. (2017) Segmented all-electron Gaussian basis sets of double and triple zeta qualities for Fr, Ra, and Ac. Chemical Physics Letters, 675. 1-5 doi:10.1016/j.cplett.2017.02.080
Bruder, Florian, Weigend, Florian, Franzke, Yannick J. (2024) Application of the Adiabatic Connection Random Phase Approximation to Electron–Nucleus Hyperfine Coupling Constants. The Journal of Physical Chemistry A, 128 (34). doi:10.1021/acs.jpca.4c03794
Gillhuber, Sebastian, Franzke, Yannick J., Weigend, Florian (2021) Paramagnetic NMR Shielding Tensors and Ring Currents: Efficient Implementation and Application to Heavy Element Compounds. The Journal of Physical Chemistry A, 125 (44) 9707-9723 doi:10.1021/acs.jpca.1c07793
Weigend, Florian, Furche, Filipp, Ahlrichs, Reinhart (2003) Gaussian basis sets of quadruple zeta valence quality for atoms H–Kr. The Journal of Chemical Physics, 119 (24). 12753-12762 doi:10.1063/1.1627293
Weigend, Florian (2006) Accurate Coulomb-fitting basis sets for H to Rn. Physical Chemistry Chemical Physics, 8 (9). 1057pp. doi:10.1039/b515623h
Dyall, Kenneth G. (2009) Relativistic Double-Zeta, Triple-Zeta, and Quadruple-Zeta Basis Sets for the 4s, 5s, 6s, and 7s Elements†. The Journal of Physical Chemistry A, 113 (45). 12638-12644 doi:10.1021/jp905057q
Franzke, Yannick J., Sundholm, Dage, Weigend, Florian (2017) Calculations of current densities and aromatic pathways in cyclic porphyrin and isoporphyrin arrays. Physical Chemistry Chemical Physics, 19 (20). 12794-12803 doi:10.1039/c7cp00624a
 
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