TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.059 | 3.761 eV |
| ▸ | S2 | A' | 0.131 | 4.091 eV |
| ▸ | S3 | A' | 0.051 | 4.234 eV |
| ▸ | S4 | A' | 0.010 | 4.593 eV |
| ▸ | S5 | A' | 0.301 | 4.758 eV |
| ▸ | S6 | A' | 0.124 | 4.861 eV |
| ▸ | S7 | A' | 0.332 | 5.269 eV |
| ▸ | S8 | A' | 0.952 | 5.349 eV |
| ▸ | S9 | A' | 0.037 | 5.413 eV |
| ▸ | S10 | A' | 0.234 | 5.678 eV |
| ▸ | S11 | A' | 0.188 | 5.835 eV |
| ▸ | S12 | A' | 0.980 | 5.934 eV |
| ▸ | S13 | A' | 0.450 | 6.077 eV |
| ▸ | S14 | A' | 0.074 | 6.243 eV |
| ▸ | S15 | A' | 0.218 | 6.384 eV |
| ▸ | S16 | A' | 0.094 | 6.447 eV |
| ▸ | S17 | A" | 0.000 | 6.447 eV |
| ▸ | S18 | A' | 0.019 | 6.582 eV |
| ▸ | S19 | A' | 0.035 | 6.660 eV |
| ▸ | S20 | A' | 0.040 | 6.691 eV |
| ▸ | S21 | A" | 0.000 | 6.696 eV |
| ▸ | S22 | A' | 0.065 | 6.772 eV |
| ▸ | S23 | A' | 0.068 | 6.831 eV |
| ▸ | S24 | A" | 0.000 | 6.902 eV |
| ▸ | S25 | A' | 0.897 | 6.943 eV |
| ▸ | S26 | A' | 0.064 | 7.062 eV |
| ▸ | S27 | A" | 0.000 | 7.083 eV |
| ▸ | S28 | A' | 0.037 | 7.113 eV |
| ▸ | S29 | A" | 0.000 | 7.176 eV |
| ▸ | S30 | A" | 0.000 | 7.218 eV |
| ▸ | S31 | A' | 0.047 | 7.236 eV |
| ▸ | S32 | A" | 0.001 | 7.264 eV |
| ▸ | S33 | A' | 0.094 | 7.320 eV |
| ▸ | S34 | A" | 0.000 | 7.323 eV |
| ▸ | S35 | A" | 0.001 | 7.356 eV |
| ▸ | S36 | A" | 0.001 | 7.428 eV |
| ▸ | S37 | A' | 0.221 | 7.472 eV |
| ▸ | S38 | A" | 0.000 | 7.528 eV |
| ▸ | S39 | A" | 0.012 | 7.550 eV |
| ▸ | S40 | A' | 0.160 | 7.558 eV |
| ▸ | S41 | A" | 0.000 | 7.598 eV |
| ▸ | S42 | A' | 0.025 | 7.628 eV |
| ▸ | S43 | A" | 0.000 | 7.684 eV |
| ▸ | S44 | A" | 0.000 | 7.710 eV |
| ▸ | S45 | A' | 0.164 | 7.726 eV |
| ▸ | S46 | A" | 0.000 | 7.739 eV |
| ▸ | S47 | A" | 0.000 | 7.774 eV |
| ▸ | S48 | A' | 0.243 | 7.777 eV |
| ▸ | S49 | A" | 0.003 | 7.870 eV |
| ▸ | S50 | A' | 0.024 | 7.965 eV |
| ▸ | S51 | A" | 0.001 | 8.002 eV |
| ▸ | S52 | A" | 0.000 | 8.015 eV |
| ▸ | S53 | A' | 0.087 | 8.069 eV |
| ▸ | S54 | A" | 0.001 | 8.089 eV |
| ▸ | S55 | A" | 0.000 | 8.123 eV |
| ▸ | S56 | A' | 0.186 | 8.125 eV |
| ▸ | S57 | A" | 0.002 | 8.149 eV |
| ▸ | S58 | A" | 0.000 | 8.162 eV |
| ▸ | S59 | A' | 0.242 | 8.196 eV |
| ▸ | S60 | A" | 0.000 | 8.199 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -22996.64
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 15:22:23
Added 2026-09-10 21:26:54
Legacy ID None
System
Full Name Dibenzo[b,ghi]fluoranthene
Short Name indeno(4,3,2,1-cdef)chrysene
PubChem CID 6430789
Formula C22H12
Mass 276.3 u
Point Group Cs
Orientation xy
Aliases
hexacyclo[12.8.0.0^{2,11}.0^{3,8}.0^{4,22}.0^{15,20}]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaene
Indeno[4,3,2,1-cdef]chrysene
Indeno[7,1,2,3-cdef]chrysene
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 |
|---|---|---|---|---|---|---|---|
| 1694 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix