Vorlage:Ps-py:Plattenspieler Singlett-Triplett energies: Unterschied zwischen den Versionen
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[[Datei:c6f5-ps-py-PBETZVP.20-cis-t-k.transparent.png | 200px]] | [[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:c6f5-ps-py-PBETZVP.27-cis-s-k.transparent.png | 200px]] | ||
[[Datei:triplett-vs-singlett27 | [[Datei:triplett-vs-singlett27.png | 600px]] | ||
=== Triplett vs Singlett conformer 27 + correction === | === Triplett vs Singlett conformer 27 + correction === | ||
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[[Datei:c6f5-ps-py-PBETZVP.20-cis-t-k.transparent.png | 200px]] | [[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:c6f5-ps-py-PBETZVP.27-cis-s-k.transparent.png | 200px]] | ||
[[Datei:triplett-vs-singlett27.png | 600px]] | [[Datei:triplett-vs-singlett27-corrected.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*) | ||
| Zeile 29: | Zeile 29: | ||
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== | ||
| Zeile 59: | Zeile 58: | ||
==Structures for download== | ==Structures for download== | ||
[[Datei:ps-py-PBETZVP-structures.zip]] | [[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 | |||
Aktuelle Version vom 17. Mai 2010, 17:51 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
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
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