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ChemInform Abstract: Structural and Energetic Properties of Closed Shell XFn (X: Cl,Br, and I; n = 1—7) and XOnFm (X: Cl,Br, and I; n = 1—3; m = 0—6) Molecules and Ions Leading to Stability Predictions for Yet Unknown Compounds. |
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| Authors: | K Sahan Thanthiriwatte Monica Vasiliu David A Dixon Karl O Christe |
| Abstract: | Atomization energies at 0 K and heats of formation at 0 and 298 K are calculated for the title halogen fluorides and oxofluorides using a composite electronic structure approach based on CCSD(T) computations extrapolated to the complete basis set limit. |
| Keywords: | theory structure halogens |