Vorlage:Ps-py:Plattenspieler Singlett-Triplett energies

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

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  c6f5-ps-py-PBETZVP.20-cis-t-k

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  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

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  c6h5-ps-py-PBETZVP.25-cis-s-k

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  h-ps-py-PBETZVP.25-cis-s-k

Screenshots of singlett cis-conformer 27

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  c6f5-ps-py-PBETZVP.27-cis-s-k

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  c6h5-ps-py-PBETZVP.27-cis-s-k

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  h-ps-py-PBETZVP.27-cis-s-k.sp

Structures for download

Datei:Ps-py-PBETZVP-structures.zip

absolute energies

PBE/TZVP

 c6f5-ps-py-BPSVP.20-cis-t-k.sp.log      Energy: -3450052.4666441
 c6f5-ps-py-BPSVP.25-cis-s-k.sp.log      Energy: -3450048.3829348
 c6f5-ps-py-BPTZVP.20-cis-t-k.sp.log     Energy: -3450060.0609212
 c6f5-ps-py-BPTZVP.25-cis-s-k.sp.log     Energy: -3450056.0284354
 c6f5-ps-py-PBESVP.20-cis-t-k.sp.log     Energy: -3450053.0361274
 c6f5-ps-py-PBESVP.25-cis-s-k.sp.log     Energy: -3450047.3115824
 c6f5-ps-py-PBETZVP.20-cis-t-k.sp.log    Energy: -3450060.1422213
 c6f5-ps-py-PBETZVP.25-cis-s-k.sp.log    Energy: -3450056.3556312
 c6f5-ps-py-PBETZVP.27-cis-s-k.sp.log    Energy: -3450055.4768174
 c6h5-ps-py-BPSVP.20-cis-t-k.sp.log      Energy: -2515727.7413686
 c6h5-ps-py-BPSVP.25-cis-s-k.sp.log      Energy: -2515727.3800928
 c6h5-ps-py-BPTZVP.20-cis-t-k.sp.log     Energy: -2515735.8008181
 c6h5-ps-py-BPTZVP.25-cis-s-k.sp.log     Energy: -2515735.6019479
 c6h5-ps-py-PBESVP.20-cis-t-k.sp.log     Energy: -2515728.4015645
 c6h5-ps-py-PBESVP.25-cis-s-k.sp.log     Energy: -2515726.4308348
 c6h5-ps-py-PBETZVP.20-cis-t-k.sp.log    Energy: -2515735.7584298
 c6h5-ps-py-PBETZVP.25-cis-s-k.sp.log    Energy: -2515735.5165941
 c6h5-ps-py-PBETZVP.27-cis-s-k.sp.log    Energy: -2515734.4912570
 h-ps-py-BPSVP.20-cis-t-k.sp.log Energy: -2080684.2940427
 h-ps-py-BPSVP.25-cis-s-k.sp.log Energy: -2080681.5159851
 h-ps-py-BPTZVP.20-cis-t-k.sp.log        Energy: -2080689.6494367
 h-ps-py-BPTZVP.25-cis-s-k.sp.log        Energy: -2080687.2155677
 h-ps-py-PBESVP.20-cis-t-k.sp.log        Energy: -2080684.7975685
 h-ps-py-PBESVP.25-cis-s-k.sp.log        Energy: -2080681.6463061
 h-ps-py-PBETZVP.20-cis-t-k.sp.log       Energy: -2080689.6613719
 h-ps-py-PBETZVP.25-cis-s-k.sp.log       Energy: -2080687.2066006

Filename                                HF_energy       PG    
c6f5-ps-py-BPSVP.20-cis-t-k.sp.log      -5498.0127244   C01   
c6f5-ps-py-BPSVP.25-cis-s-k.sp.log      -5498.0062165   C01   
c6f5-ps-py-BPTZVP.20-cis-t-k.sp.log     -5498.0248266   C01   
c6f5-ps-py-BPTZVP.25-cis-s-k.sp.log     -5498.0184004   C01   
c6f5-ps-py-PBESVP.20-cis-t-k.sp.log     -5498.0136319   C01   
c6f5-ps-py-PBESVP.25-cis-s-k.sp.log     -5498.0045092   C01   
c6f5-ps-py-PBETZVP.20-cis-t-k.sp.log    -5498.0249562   C01   
c6f5-ps-py-PBETZVP.25-cis-s-k.sp.log    -5498.0189219   C01   
c6f5-ps-py-PBETZVP.27-cis-s-k.sp.log    -5498.0175214   C01   
c6h5-ps-py-BPSVP.20-cis-t-k.sp.log      -4009.0703741   C01   
c6h5-ps-py-BPSVP.25-cis-s-k.sp.log      -4009.0697983   C01   
c6h5-ps-py-BPTZVP.20-cis-t-k.sp.log     -4009.0832176   C01   
c6h5-ps-py-BPTZVP.25-cis-s-k.sp.log     -4009.0829007   C01   
c6h5-ps-py-PBESVP.20-cis-t-k.sp.log     -4009.0714262   C01   
c6h5-ps-py-PBESVP.25-cis-s-k.sp.log     -4009.0682856   C01   
c6h5-ps-py-PBETZVP.20-cis-t-k.sp.log    -4009.0831501   C01   
c6h5-ps-py-PBETZVP.25-cis-s-k.sp.log    -4009.0827647   C01   
c6h5-ps-py-PBETZVP.27-cis-s-k.sp.log    -4009.0811307   C01   
h-ps-py-BPSVP.20-cis-t-k.sp.log         -3315.7839872   C01   
h-ps-py-BPSVP.25-cis-s-k.sp.log         -3315.7795601   C01   
h-ps-py-BPTZVP.20-cis-t-k.sp.log        -3315.7925216   C01   
h-ps-py-BPTZVP.25-cis-s-k.sp.log        -3315.788643    C01   
h-ps-py-PBESVP.20-cis-t-k.sp.log        -3315.7847896   C01   
h-ps-py-PBESVP.25-cis-s-k.sp.log        -3315.7797678   C01   
h-ps-py-PBETZVP.20-cis-t-k.sp.log       -3315.7925406   C01   
h-ps-py-PBETZVP.25-cis-s-k.sp.log       -3315.7886287   C01   
h-ps-py-PBETZVP.27-cis-s-k.sp.log       -3315.7882164   C01