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- W2033266912 abstract "We present a detailed ab initio study of the effect that the Born–Oppenheimer diagonal correction (BODC) has on the saddle-point properties of the H3 system and its isotopomers. Benchmark values are presented that are estimated to be within 0.1cm−1 of the complete configuration-interaction limit. We consider the basis set and correlation treatment requirements for accurate BODC calculations, and both are observed to be more favorable than for the Born–Oppenheimer energies. The BODC raises the H+H2 barrier height by 0.1532kcal∕mol and slightly narrows the barrier—with the imaginary frequency increasing by ∼2%." @default.
- W2033266912 created "2016-06-24" @default.
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- W2033266912 date "2005-06-08" @default.
- W2033266912 modified "2023-10-04" @default.
- W2033266912 title "Benchmark calculations of the complete configuration-interaction limit of Born–Oppenheimer diagonal corrections to the saddle points of isotopomers of the H+H2 reaction" @default.
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- W2033266912 doi "https://doi.org/10.1063/1.1917838" @default.
- W2033266912 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/15974674" @default.
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