Theoretical calculations of proton affin
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M. Eckert-Maksiฤ; M. Klessinger; Z.B. Maksiฤ
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Article
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1995
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Elsevier Science
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English
โ 445 KB
It is shown that a relatively simple MP2 (fc)/6-31G\*\*//HF/6-31 G\* model is capable of providing a quantitative description of protonation in phenol. The use of the 6-31G\*\* basis set in the single-point MP2 calculation is crucial in this respect. The zeropoint energy (ZPE) contribution to the pr