Quelltext der Seite Vorlage:Ps-py:Plattenspieler Singlett-Triplett energies

==Singlett Triplett energies ==
=== Triplett vs Singlett conformer 25 ===

[[Datei:c6f5-ps-py-PBETZVP.20-cis-t-k.transparent.png | 200px]]
[[Datei:c6f5-ps-py-PBETZVP.25-cis-s-k.transparent.png | 200px]]
[[Datei:triplett-vs-singlett25.png | 600px]]

=== Triplett vs Singlett conformer 27 ===

[[Datei:c6f5-ps-py-PBETZVP.20-cis-t-k.transparent.png | 200px]]
[[Datei:c6f5-ps-py-PBETZVP.27-cis-s-k.transparent.png | 200px]]
[[Datei:triplett-vs-singlett27.png | 600px]]

=== Triplett vs Singlett conformer 27 + correction ===

[[Datei:c6f5-ps-py-PBETZVP.20-cis-t-k.transparent.png | 200px]]
[[Datei:c6f5-ps-py-PBETZVP.27-cis-s-k.transparent.png | 200px]]
[[Datei:triplett-vs-singlett27-corrected.png | 600px]]

==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===

<gallery widths=300px heights=200px>
File:c6f5-ps-py-PBETZVP.20-cis-t-k.transparent.png | c6f5-ps-py-PBETZVP.20-cis-t-k
File:c6h5-ps-py-PBETZVP.20-cis-t-k.transparent.png | c6h5-ps-py-PBETZVP.20-cis-t-k
File:h-ps-py-PBETZVP.20-cis-t-k.transparent.png | h-ps-py-PBETZVP.20-cis-t-k

</gallery>

===Screenshots of singlett cis-conformer 25===

<gallery widths=300px heights=200px>
File:c6f5-ps-py-PBETZVP.25-cis-s-k.transparent.png | c6f5-ps-py-PBETZVP.25-cis-s-k
File:c6h5-ps-py-PBETZVP.25-cis-s-k.transparent.png | c6h5-ps-py-PBETZVP.25-cis-s-k
File:h-ps-py-PBETZVP.25-cis-s-k.transparent.png | h-ps-py-PBETZVP.25-cis-s-k
</gallery>

===Screenshots of singlett cis-conformer 27===

<gallery widths=300px heights=200px>
File:c6f5-ps-py-PBETZVP.27-cis-s-k.transparent.png | c6f5-ps-py-PBETZVP.27-cis-s-k
File:c6h5-ps-py-PBETZVP.27-cis-s-k.transparent.png | c6h5-ps-py-PBETZVP.27-cis-s-k
File:h-ps-py-PBETZVP.27-cis-s-k.sp.transparent.png | h-ps-py-PBETZVP.27-cis-s-k.sp
</gallery>

==Structures for download==
[[Datei:ps-py-PBETZVP-structures.zip]]

==absolute energies==

===PBE/TZVP//B3LYP/6-311+G*===
 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