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The barrier height of the F+H[sub 2] reaction revisited: Coupled-cluster and multireference configuration-interaction benchmark calculations

✍ Scribed by Werner, Hans-Joachim; Kállay, Mihály; Gauss, Jürgen


Book ID
111973948
Publisher
American Institute of Physics
Year
2008
Tongue
English
Weight
389 KB
Volume
128
Category
Article
ISSN
0021-9606

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