Journal
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
Volume 9, Issue 2, Pages 955-964Publisher
AMER CHEMICAL SOC
DOI: 10.1021/ct3007524
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Funding
- Swiss National Science Foundation grant [200020-130082]
- NCCR-MUST interdisciplinary research program
- Swiss National Science Foundation (SNF) [200020_130082] Funding Source: Swiss National Science Foundation (SNF)
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In this work we assess the performance of different dispersion-corrected density functional theory (DFT) approaches (M06, M06-2X, DFT-D3, and DCACP) in reproducing high-level wave function based benchmark calculations on the weakly bound halogen dimers X-2 center dot center dot center dot X-2 and X-2 center dot center dot center dot Ar (for X = F, Cl, Br, and I), as well as the prototype halogen bonded complexes H3CX center dot center dot center dot OCH2 (X = Cl, Br, I). In spite of the generally good performance of all tested methods for weakly bound systems, their performance for halogen-containing compounds varies largely. We find maximum errors in the energies with respect to the CCSD(T) reference values of 0.13 kcal/mol for DCACP, 0.22 kcal/mol for M06-2X, 0.47 kcal/mol for BLYP-D3, and 0.77 kcal/mol for M06. The root-mean-square deviations are 0.13 kcal/mol for DCACP and M06-2X, 0.44 kcal/mol for M06, and 0.51 kcal/mol for BLYP-D3.
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