QUEST Database of Highly-Accurate Excitation Energies

We report theoretical best estimates of vertical transition energies (VTEs) for a large number of excited states and molecules: the quest database. This database includes 1489 aug-cc-pVTZ VTEs (731 singlets, 233 doublets, 461 triplets, and 64 quartets) for both valence and Rydberg transitions occurr...

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محفوظ في:

التفاصيل البيبلوغرافية
المؤلف الرئيسي:	Pierre-François Loos (2370100) (author)
مؤلفون آخرون:	Martial Boggio-Pasqua (43937) (author), Aymeric Blondel (1809808) (author), Filippo Lipparini (1287147) (author), Denis Jacquemin (836347) (author)
منشور في:	2025
الموضوعات:	Biophysics Molecular Biology Cancer Plant Biology Biological Sciences not elsewhere classified Chemical Sciences not elsewhere classified Physical Sciences not elsewhere classified within ± 0 vertical transition energies rydberg transitions occurring many computational methods https :// github deemed chemically accurate corresponding data associated associated github repository quest also includes accurate excitation energies quest database excitation character vast majority various single states characterized state methodologies significant list reported values pvtz estimate popular excited particularly challenging large number hydrogen atoms genuine double following url excited states balanced assessment analysis tools 731 singlets 64 quartets 461 triplets 233 doublets 16 non 05 ev
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QUEST Database of Highly-Accurate Excitation Energies

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