TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.158 | 3.490 eV |
| ▸ | S2 | A' | 0.133 | 3.897 eV |
| ▸ | S3 | A' | 0.202 | 4.038 eV |
| ▸ | S4 | A' | 0.159 | 4.620 eV |
| ▸ | S5 | A' | 0.082 | 4.860 eV |
| ▸ | S6 | A' | 0.370 | 5.041 eV |
| ▸ | S7 | A' | 0.140 | 5.086 eV |
| ▸ | S8 | A' | 0.138 | 5.407 eV |
| ▸ | S9 | A' | 0.153 | 5.513 eV |
| ▸ | S10 | A' | 0.101 | 5.692 eV |
| ▸ | S11 | A' | 1.027 | 5.779 eV |
| ▸ | S12 | A' | 0.659 | 5.893 eV |
| ▸ | S13 | A' | 0.194 | 6.031 eV |
| ▸ | S14 | A" | 0.000 | 6.195 eV |
| ▸ | S15 | A' | 0.051 | 6.250 eV |
| ▸ | S16 | A' | 0.011 | 6.276 eV |
| ▸ | S17 | A' | 0.002 | 6.339 eV |
| ▸ | S18 | A' | 0.272 | 6.435 eV |
| ▸ | S19 | A" | 0.000 | 6.453 eV |
| ▸ | S20 | A' | 0.060 | 6.554 eV |
| ▸ | S21 | A' | 0.215 | 6.739 eV |
| ▸ | S22 | A' | 0.341 | 6.819 eV |
| ▸ | S23 | A' | 0.052 | 6.842 eV |
| ▸ | S24 | A" | 0.000 | 6.909 eV |
| ▸ | S25 | A" | 0.000 | 6.952 eV |
| ▸ | S26 | A' | 0.347 | 6.994 eV |
| ▸ | S27 | A" | 0.000 | 7.061 eV |
| ▸ | S28 | A' | 0.300 | 7.127 eV |
| ▸ | S29 | A" | 0.001 | 7.151 eV |
| ▸ | S30 | A" | 0.000 | 7.166 eV |
| ▸ | S31 | A' | 0.107 | 7.232 eV |
| ▸ | S32 | A' | 0.465 | 7.267 eV |
| ▸ | S33 | A" | 0.000 | 7.297 eV |
| ▸ | S34 | A" | 0.002 | 7.381 eV |
| ▸ | S35 | A' | 0.153 | 7.415 eV |
| ▸ | S36 | A" | 0.000 | 7.445 eV |
| ▸ | S37 | A' | 0.006 | 7.479 eV |
| ▸ | S38 | A" | 0.002 | 7.489 eV |
| ▸ | S39 | A" | 0.001 | 7.557 eV |
| ▸ | S40 | A' | 0.285 | 7.582 eV |
| ▸ | S41 | A" | 0.000 | 7.607 eV |
| ▸ | S42 | A" | 0.000 | 7.625 eV |
| ▸ | S43 | A' | 0.170 | 7.643 eV |
| ▸ | S44 | A" | 0.001 | 7.762 eV |
| ▸ | S45 | A" | 0.001 | 7.783 eV |
| ▸ | S46 | A" | 0.005 | 7.840 eV |
| ▸ | S47 | A' | 0.440 | 7.845 eV |
| ▸ | S48 | A" | 0.002 | 7.872 eV |
| ▸ | S49 | A' | 0.158 | 7.889 eV |
| ▸ | S50 | A" | 0.001 | 7.899 eV |
| ▸ | S51 | A' | 0.082 | 7.900 eV |
| ▸ | S52 | A" | 0.001 | 7.908 eV |
| ▸ | S53 | A" | 0.000 | 7.940 eV |
| ▸ | S54 | A" | 0.003 | 7.973 eV |
| ▸ | S55 | A' | 0.071 | 7.986 eV |
| ▸ | S56 | A' | 0.085 | 8.011 eV |
| ▸ | S57 | A" | 0.000 | 8.112 eV |
| ▸ | S58 | A' | 0.012 | 8.125 eV |
| ▸ | S59 | A" | 0.000 | 8.130 eV |
| ▸ | S60 | A' | 0.127 | 8.151 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -22997.20
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 15:30:34
Added 2026-09-10 21:25:46
Legacy ID None
System
Full Name Indeno[1,2,3-cd]pyrene
Short Name indeno(1,2,3-cd)pyrene
PubChem CID 9131
Formula C22H12
Mass 276.3 u
Point Group Cs
Orientation xy
Aliases
hexacyclo[16.3.1.0^{2,7}.0^{8,21}.0^{11,20}.0^{14,19}]docosa-1(22),2,4,6,8(21),9,11(20),12,14(19),15,17-undecaene
indeno (1,2,3-cd) pyrene
o-Phenylenepyrene
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 |
|---|---|---|---|---|---|---|---|
| 1690 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix