TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | B1 | 1.595 | 3.061 eV |
| ▸ | S2 | A1 | 0.007 | 3.253 eV |
| ▸ | S3 | A1 | 0.084 | 3.938 eV |
| ▸ | S4 | A1 | 0.024 | 4.097 eV |
| ▸ | S5 | B1 | 0.000 | 4.139 eV |
| ▸ | S6 | A1 | 0.003 | 4.215 eV |
| ▸ | S7 | B1 | 1.251 | 4.560 eV |
| ▸ | S8 | A1 | 0.257 | 4.593 eV |
| ▸ | S9 | B1 | 0.316 | 4.645 eV |
| ▸ | S10 | A1 | 0.000 | 4.739 eV |
| ▸ | S11 | B1 | 0.326 | 4.812 eV |
| ▸ | S12 | B1 | 0.222 | 4.983 eV |
| ▸ | S13 | B1 | 0.002 | 5.010 eV |
| ▸ | S14 | A1 | 0.002 | 5.048 eV |
| ▸ | S15 | B1 | 0.063 | 5.186 eV |
| ▸ | S16 | A1 | 0.037 | 5.339 eV |
| ▸ | S17 | B1 | 1.678 | 5.371 eV |
| ▸ | S18 | B1 | 0.522 | 5.490 eV |
| ▸ | S19 | A1 | 0.046 | 5.556 eV |
| ▸ | S20 | B1 | 0.020 | 5.602 eV |
| ▸ | S21 | A1 | 0.010 | 5.705 eV |
| ▸ | S22 | A1 | 0.023 | 5.811 eV |
| ▸ | S23 | B1 | 0.095 | 5.888 eV |
| ▸ | S24 | B1 | 0.000 | 5.942 eV |
| ▸ | S25 | A1 | 0.008 | 5.963 eV |
| ▸ | S26 | B1 | 0.020 | 5.971 eV |
| ▸ | S27 | B2 | 0.000 | 6.011 eV |
| ▸ | S28 | B1 | 0.084 | 6.044 eV |
| ▸ | S29 | B1 | 0.000 | 6.116 eV |
| ▸ | S30 | A1 | 0.009 | 6.268 eV |
| ▸ | S31 | B1 | 0.007 | 6.271 eV |
| ▸ | S32 | B2 | 0.000 | 6.284 eV |
| ▸ | S33 | A1 | 0.159 | 6.378 eV |
| ▸ | S34 | A1 | 0.014 | 6.419 eV |
| ▸ | S35 | A2 | 0.000 | 6.475 eV |
| ▸ | S36 | B2 | 0.003 | 6.477 eV |
| ▸ | S37 | B1 | 0.000 | 6.503 eV |
| ▸ | S38 | A2 | 0.000 | 6.524 eV |
| ▸ | S39 | A1 | 0.011 | 6.537 eV |
| ▸ | S40 | A2 | 0.000 | 6.563 eV |
| ▸ | S41 | B1 | 0.558 | 6.571 eV |
| ▸ | S42 | A1 | 0.173 | 6.583 eV |
| ▸ | S43 | A1 | 0.125 | 6.642 eV |
| ▸ | S44 | A1 | 0.173 | 6.665 eV |
| ▸ | S45 | A2 | 0.000 | 6.746 eV |
| ▸ | S46 | B2 | 0.002 | 6.771 eV |
| ▸ | S47 | A1 | 0.010 | 6.772 eV |
| ▸ | S48 | B1 | 0.206 | 6.790 eV |
| ▸ | S49 | A1 | 0.006 | 6.844 eV |
| ▸ | S50 | B2 | 0.000 | 6.846 eV |
| ▸ | S51 | B1 | 0.690 | 6.855 eV |
| ▸ | S52 | A2 | 0.000 | 6.918 eV |
| ▸ | S53 | A1 | 0.114 | 6.951 eV |
| ▸ | S54 | A1 | 0.006 | 7.009 eV |
| ▸ | S55 | A1 | 0.225 | 7.023 eV |
| ▸ | S56 | B2 | 0.000 | 7.031 eV |
| ▸ | S57 | B2 | 0.000 | 7.064 eV |
| ▸ | S58 | A2 | 0.000 | 7.072 eV |
| ▸ | S59 | B1 | 0.078 | 7.095 eV |
| ▸ | S60 | A1 | 0.171 | 7.150 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -35538.16
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 09:30:34
Added 2026-09-14 09:17:47
Legacy ID None
System
Full Name Tetrabenzo[c,m,pqr,tuv]picene
Short Name tetrabenzo(c,m,pqr,tuv)picene
PubChem CID 135998
Formula C34H18
Mass 426.5 u
Point Group C2v
Orientation xz
Aliases
anthra[9,1,2-cde]benzo[rst]pentaphene
nonacyclo[18.10.2.2^{2,5}.0^{3,16}.0^{4,13}.0^{6,11}.0^{17,31}.0^{22,27}.0^{28,32}]tetratriaconta-1(31),2,4,6,8,10,12,14,16,18,20,22,24,26,28(32),29,33-heptadecaene
violanthrene a
Geometry
Light
Momentum Space
k-Path
Detector
Real Space
Spectrum
Units
Atoms
Visibility
Orbital
Click the colorbar to add a stop, a stop to recolour it, drag to move it, right-click to remove it.
Scene
Composition
Hole Position
| ID | XC Functional | Basis Set | Code | Charge | Spin | Casida | Legacy |
|---|---|---|---|---|---|---|---|
| 2077 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix