The INV24 test set: how well do quantum-chemical methods describe inversion and racemization barriers?
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A look at the density functional theory zoo with the advanced GMTKN55 database for general main group thermochemistry, kinetics and noncovalent interactions.How reliable is DFT in predicting relative energies of polycyclic aromatic hydrocarbon isomers? comparison of functionals from different rungs of jacob's ladder.
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The INV24 test set: how well do quantum-chemical methods describe inversion and racemization barriers?
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im Dezember 2016 veröffentlichter wissenschaftlicher Artikel
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wetenschappelijk artikel
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наукова стаття, опублікована в грудні 2016
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The INV24 test set: how well d ...... ion and racemization barriers?
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The INV24 test set: how well d ...... ion and racemization barriers?
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The INV24 test set: how well d ...... ion and racemization barriers?
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The INV24 test set: how well d ...... ion and racemization barriers?
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The INV24 test set: how well d ...... ion and racemization barriers?
@en
The INV24 test set: how well d ...... ion and racemization barriers?
@nl
P2860
P356
P1476
The INV24 test set: how well d ...... ion and racemization barriers?
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P2093
Lars Goerigk
Rahul Sharma
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P304
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10.1139/CJC-2016-0290
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P577
2016-12-01T00:00:00Z