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GDB-9-Ex_TD-DFT-PBE0: Dataset containing Time Dependent Density Functional Theory (TDDFT) calculations for organic molecules of the GDB-9-Ex dataset. ...
by
Mehta, Kshitij
,
Lupo Pasini, Massimiliano
,
Irle, Stephan
,
Yoo
,
Pilsun
,
Ganyushin, Dmitry
Published 2024
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GDB-9-Ex_EOM-CCSD: Dataset containing Equation of Motion Coupled Cluster (EOM-CCSD) calculations for organic molecules of the GDB-9-Ex dataset. ...
by
Mehta, Kshitij
,
Lupo Pasini, Massimiliano
,
Irle, Stephan
,
Yoo
,
Pilsun
,
Ganyushin, Dmitry
Published 2024
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Related Subjects
EOM-CCSD, GDB-9-Ex, quantum chemistry, AI dataset
TDDFT, GDB-9-Ex, quantum chemistry, AI dataset
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