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Artifacts charging effects

The various atomic charges and bond overlap populations of CH2 = NH are shown below and confirm our expectations based on consideration of sigma conjugative effects. However, an anomaly is noted in the case of the 4—31G calculation of the C—Hb and C—Hc overlap populations. Since the STO—3G optimization leads to a longer C—Hc bond, as predicted, the anomaly represents most likely a computational artifact. [Pg.170]

See other pages where Artifacts charging effects is mentioned: [Pg.91]    [Pg.27]    [Pg.274]    [Pg.140]    [Pg.176]    [Pg.241]    [Pg.467]    [Pg.698]    [Pg.11]    [Pg.41]    [Pg.143]    [Pg.367]    [Pg.274]    [Pg.202]    [Pg.208]    [Pg.490]    [Pg.136]    [Pg.266]    [Pg.112]    [Pg.113]    [Pg.546]    [Pg.341]    [Pg.24]    [Pg.24]    [Pg.430]    [Pg.101]    [Pg.48]    [Pg.527]    [Pg.171]    [Pg.154]    [Pg.165]    [Pg.199]    [Pg.212]    [Pg.321]    [Pg.237]    [Pg.149]    [Pg.152]    [Pg.47]    [Pg.281]    [Pg.46]    [Pg.258]    [Pg.21]    [Pg.319]    [Pg.495]    [Pg.350]    [Pg.350]    [Pg.49]   
See also in sourсe #XX -- [ Pg.141 , Pg.142 ]

See also in sourсe #XX -- [ Pg.126 , Pg.127 ]

See also in sourсe #XX -- [ Pg.207 , Pg.208 ]



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