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37
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33646278291
-
-
note
-
60 = 0.340 kcal/mol (H). 0.370 (C, O, Nl, 0.364 (Na), 0.383 (Rb). 0.393 (Cs).
-
-
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38
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0031106850
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39
-
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33646277002
-
-
Structures other than CS1, CS2, CS3, and ZW, that were considered in several theoretical studies on sodiated glycine (refs 24-26) and that turned out to be unfavorable high energy isomers are not located in our simulated annealing procedure, which is biased toward finding relevant low-energy isomers
-
Structures other than CS1, CS2, CS3, and ZW, that were considered in several theoretical studies on sodiated glycine (refs 24-26) and that turned out to be unfavorable high energy isomers are not located in our simulated annealing procedure, which is biased toward finding relevant low-energy isomers.
-
-
-
-
42
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0028863703
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(b) Yu, D.; Rank, A.; Armstrong, D. A. J. Am. Chem. Soc. 1995, 117, 1789.
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44
-
-
33646277347
-
-
In view of the rapid interconversion between CS2 and CS3 at temperatures above 0 K, the exact location of the potential minimum (CS2 or CS3 or CS2/CS3 double well) is irrelevant in the context of this study; frequency calculations for CS2 and CS3 have not been performed here
-
In view of the rapid interconversion between CS2 and CS3 at temperatures above 0 K, the exact location of the potential minimum (CS2 or CS3 or CS2/CS3 double well) is irrelevant in the context of this study; frequency calculations for CS2 and CS3 have not been performed here.
-
-
-
-
45
-
-
0003362070
-
Proton Affinity Evaluation
-
Standard Reference Database No. 69; Mallard, W. G., Linstrom, P. J.. Eds.; National Institute of Standards and Technology: Gaithersburg, MD, November
-
Hunter. E. P.; Lias, S. G. Proton Affinity Evaluation. In NIST Chemistry WebBook, NIST. Standard Reference Database No. 69; Mallard, W. G., Linstrom, P. J.. Eds.; National Institute of Standards and Technology: Gaithersburg, MD, November 1998 (http://webbook.nist.gov).
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NIST Chemistry WebBook, NIST
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Hunter, E.P.1
Lias, S.G.2
-
46
-
-
33646309160
-
-
This result is in disagreement with an older study (ref 24) on the modest MP2/6-31G*//HF/6-31G* level, where the zwitterion structure was calculated to be more stable lhan CS1
-
This result is in disagreement with an older study (ref 24) on the modest MP2/6-31G*//HF/6-31G* level, where the zwitterion structure was calculated to be more stable lhan CS1.
-
-
-
-
47
-
-
33646322589
-
-
PA is estimated for α-amino isobutync acid as PA(alanine) + PA(isopropylamine) -PA(ethylamine) and for N,N-dimethylglycine as PA(sarcosine) + PA(trimethylamine) - PA(dimethylarnine). See ref 28
-
PA is estimated for α-amino isobutync acid as PA(alanine) + PA(isopropylamine) -PA(ethylamine) and for N,N-dimethylglycine as PA(sarcosine) + PA(trimethylamine) - PA(dimethylarnine). See ref 28.
-
-
-
-
48
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0033615289
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Hoyau, S.; Norrman, K.; McMahon, T. B.; Ohanessian, G. J. Am. Chem. Soc. 1999. 121, 8864-8875.
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51
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33646291926
-
-
The calculated glycine-metal ion binding energies are expected to he too large due to BSSE. However, for DFT methods BSSE are generally considerably smaller than for electron-correlation methods such as MP2 and may be less than 1 kcal/mol for sodiated systems (ret 35) and probably even smaller lor larger alkali ions (ref 36). In any case. BSSR are expected to be approximately the same for all of the CS1. CS3. and ZW structures for a given melal ion
-
The calculated glycine-metal ion binding energies are expected to he too large due to BSSE. However, for DFT methods BSSE are generally considerably smaller than for electron-correlation methods such as MP2 and may be less than 1 kcal/mol for sodiated systems (ret 35) and probably even smaller lor larger alkali ions (ref 36). In any case. BSSR are expected to be approximately the same for all of the CS1. CS3. and ZW structures for a given melal ion.
-
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0001212649
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