Einfachdecker: Unterschied zwischen den Versionen
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K →NBO |
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File:Einfachdecker2_anion_nbo-colors.png | NBO charges anion | File:Einfachdecker2_anion_nbo-colors.png | NBO charges anion | ||
</gallery> | </gallery> | ||
== IR spectrum == | == IR spectrum == | ||
Version vom 21. Mai 2010, 16:54 Uhr
All calculations on the B3LYP/6-311+G** level. Diffuse functions are important for the anions.
Partial atomic charges
Dipole Moment
No dipole moment in either anion or neutral molecule
Mulliken
-
Mulliken charges neutral molecule -
Mulliken charges anion
-
Mulliken charges neutral molecule -
Mulliken charges anion
ESP (Merz Kollman)
-
Merz-Kollman esp-fit charges neutral molecule -
Merz-Kollman esp-fit charges anion
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Merz-Kollman esp-fit charges neutral molecule -
Merz-Kollman esp-fit charges anion
NBO
-
NBO charges neutral molecule -
NBO charges anion
-
NBO charges neutral molecule -
NBO charges anion
IR spectrum
Raman spectrum
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