Vorlage:Ps-py:Plattenspieler Singlett-Triplett energies: Unterschied zwischen den Versionen
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[[Datei:triplett-vs-singlett27.png | 600px]] | [[Datei:triplett-vs-singlett27.png | 600px]] | ||
==Calculation of correction factors== | ==Calculation of correction factors from NickelPorphyrin Pyridin complexes== | ||
E(PBE/TZVP//B3LYP/6-311+G*) | E(PBE/TZVP//B3LYP/6-311+G*) | ||
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ΔHassoc(experimentell) = -5.29 kcal/mol | ΔHassoc(experimentell) = -5.29 kcal/mol | ||
Korrektur = +4.32 kcal/mol | Korrektur = +4.32 kcal/mol | ||
==Screenshots of structures== | ==Screenshots of structures== | ||
Version vom 17. Mai 2010, 16:36 Uhr
Singlett Triplett energies
Triplett vs Singlett conformer 25
Triplett vs Singlett conformer 27
Triplett vs Singlett conformer 27 + correction
Calculation of correction factors from NickelPorphyrin Pyridin complexes
E(PBE/TZVP//B3LYP/6-311+G*)
c6f5-niporph-0py-s-PBETZVP.log -5406.6221735
c6f5-niporph-1py-t-PBETZVP.log -5654.9802007
py-s-PBETZVP.log -248.3427186
Eassoc(PBE/TZVP//B3LYP/6-311+G*) = 5654.9802007 - (-5406.6221735 + -248.3427186) Hartree
= -9.61 kcal/mol
ΔHassoc(experimentell) = -5.29 kcal/mol
Korrektur = +4.32 kcal/mol
Screenshots of structures
Screenshots of triplett cis-conformer 20
-
c6f5-ps-py-PBETZVP.20-cis-t-k -
c6h5-ps-py-PBETZVP.20-cis-t-k -
h-ps-py-PBETZVP.20-cis-t-k
Screenshots of singlett cis-conformer 25
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c6f5-ps-py-PBETZVP.25-cis-s-k -
c6h5-ps-py-PBETZVP.25-cis-s-k -
h-ps-py-PBETZVP.25-cis-s-k
Screenshots of singlett cis-conformer 27
-
c6f5-ps-py-PBETZVP.27-cis-s-k -
c6h5-ps-py-PBETZVP.27-cis-s-k -
h-ps-py-PBETZVP.27-cis-s-k.sp
