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For Natural Population Analysis (NPA)
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(b) For Natural Population Analysis (NPA)
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36
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0345568881
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note
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(a) The Mulliken charges for 5b calculated using the HF/6-31G(d) wave function and the MP2/6-31G(d) geometry are close to NPA charges computed using an electron-correlated (B3LYP/6-31G(d)) wave function (Figure 4).
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46
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0344274836
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note
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14c
-
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48
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0345137312
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note
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15c At an infinite distance between charged centers, this electrostatic interaction results in a large energy increase that is reduced to about 6 kcal/mol when the charged centers are brought together as in 5b.
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49
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0011407566
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August 1997 Release: NIST Chemistry WebBook
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(c) Data from NIST Standard Reference Database 69, August 1997 Release: NIST Chemistry WebBook (http:// webbook.nist.gov/chemistry).
-
Data from NIST Standard Reference Database 69
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