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85037517411
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Scaling factors were 0.9806 for all B3LYP calculations, 0.9661 for MP2/6-31G(d), and 0.97481 for MP2/6-31lG(d,p) and MP2/6-311+G(d,p), according to ref 14b
-
(a) Scaling factors were 0.9806 for all B3LYP calculations, 0.9661 for MP2/6-31G(d), and 0.97481 for MP2/6-31lG(d,p) and MP2/6-311+G(d,p), according to ref 14b.
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85037507005
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48
-
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85037500276
-
-
note
-
5 there is no reason to assume that the uncertainties for the other reaction enthalpies will be substantially lower than 5 kcal/mol. The benchmarking, however, is not performed using the reaction enthalpy data for one individual substituent, but using the data of the set of substituents (Figure 2), which partly annuls the individual uncertainties.
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49
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85037513926
-
-
note
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3, while changing these basis sets has virtually no effect on the reaction enthalpies (Table 1).
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56
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0042432579
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Bachrach, S.M.1
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57
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85037517741
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In Gaussian 94 only basis sets with only s, p, and d functions can be used for AIM calculations
-
In Gaussian 94 only basis sets with only s, p, and d functions can be used for AIM calculations.
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