Einfachdecker: Unterschied zwischen den Versionen
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=== ESP (Merz Kollman) === | === ESP (Merz Kollman) === | ||
<gallery widths=500px heights=500px> | <gallery widths=500px heights=500px> | ||
File:Einfachdecker2_neutral_esp-numbers.png | | File:Einfachdecker2_neutral_esp-numbers.png | Merz-Kollman esp-fit charges neutral molecule | ||
File:Einfachdecker2_anion_esp-numbers.png | | File:Einfachdecker2_anion_esp-numbers.png | Merz-Kollman esp-fit charges anion | ||
</gallery> | </gallery> | ||
<gallery widths=500px heights=500px> | <gallery widths=500px heights=500px> | ||
File:Einfachdecker2_neutral_esp-colors.png | | File:Einfachdecker2_neutral_esp-colors.png | Merz-Kollman esp-fit charges neutral molecule | ||
File:Einfachdecker2_anion_esp-colors.png | | File:Einfachdecker2_anion_esp-colors.png | Merz-Kollman esp-fit charges anion | ||
</gallery> | </gallery> | ||
[[Datei:Einfachdecker2_neutral_esp-numbers.png]] | |||
[[Datei:Einfachdecker2_anion_esp-numbers.png]] | |||
[[Datei:Einfachdecker2_neutral_esp-colors.png]] | |||
[[Datei:Einfachdecker2_anion_esp-colors.png]] | |||
=== NBO === | === NBO === | ||
<gallery widths=500px heights=500px> | |||
File:Einfachdecker2_neutral_nbo-numbers.png | NBO charges neutral molecule | |||
File:Einfachdecker2_anion_nbo-numbers.png | NBO charges anion | |||
</gallery> | |||
<gallery widths=500px heights=500px> | |||
File:Einfachdecker2_neutral_nbo-colors.png | NBO charges neutral molecule | |||
File:Einfachdecker2_anion_nbo-colors.png | NBO charges anion | |||
</gallery> | |||
[[Datei:Einfachdecker2_neutral_nbo-numbers.png]] | |||
[[Datei:Einfachdecker2_anion_nbo-numbers.png]] | |||
[[Datei:Einfachdecker2_neutral_nbo-colors.png]] | |||
[[Datei:Einfachdecker2_anion_nbo-colors.png]] | |||
== IR spectrum == | == IR spectrum == | ||
Version vom 21. Mai 2010, 18:28 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
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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