TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | Bu | 0.525 | 3.414 eV |
| ▸ | S2 | Bu | 0.011 | 3.642 eV |
| ▸ | S3 | Ag | 0.000 | 4.042 eV |
| ▸ | S4 | Ag | 0.000 | 4.259 eV |
| ▸ | S5 | Bu | 0.920 | 4.850 eV |
| ▸ | S6 | Bu | 0.127 | 4.978 eV |
| ▸ | S7 | Ag | 0.000 | 5.027 eV |
| ▸ | S8 | Ag | 0.000 | 5.225 eV |
| ▸ | S9 | Ag | 0.000 | 5.295 eV |
| ▸ | S10 | Bu | 0.063 | 5.399 eV |
| ▸ | S11 | Ag | 0.000 | 5.586 eV |
| ▸ | S12 | Bu | 0.666 | 5.699 eV |
| ▸ | S13 | Ag | 0.000 | 6.044 eV |
| ▸ | S14 | Bu | 0.057 | 6.129 eV |
| ▸ | S15 | Bg | 0.000 | 6.155 eV |
| ▸ | S16 | Bu | 0.280 | 6.208 eV |
| ▸ | S17 | Ag | 0.000 | 6.405 eV |
| ▸ | S18 | Bu | 2.744 | 6.441 eV |
| ▸ | S19 | Bg | 0.000 | 6.453 eV |
| ▸ | S20 | Au | 0.000 | 6.485 eV |
| ▸ | S21 | Ag | 0.000 | 6.550 eV |
| ▸ | S22 | Bg | 0.000 | 6.599 eV |
| ▸ | S23 | Ag | 0.000 | 6.629 eV |
| ▸ | S24 | Bg | 0.000 | 6.664 eV |
| ▸ | S25 | Bu | 0.024 | 6.832 eV |
| ▸ | S26 | Ag | 0.000 | 6.847 eV |
| ▸ | S27 | Ag | 0.000 | 6.923 eV |
| ▸ | S28 | Au | 0.000 | 6.939 eV |
| ▸ | S29 | Bu | 0.429 | 6.991 eV |
| ▸ | S30 | Bu | 0.003 | 7.036 eV |
| ▸ | S31 | Au | 0.000 | 7.062 eV |
| ▸ | S32 | Au | 0.000 | 7.122 eV |
| ▸ | S33 | Bu | 0.991 | 7.237 eV |
| ▸ | S34 | Bg | 0.000 | 7.294 eV |
| ▸ | S35 | Au | 0.001 | 7.361 eV |
| ▸ | S36 | Au | 0.000 | 7.383 eV |
| ▸ | S37 | Bg | 0.000 | 7.465 eV |
| ▸ | S38 | Ag | 0.000 | 7.469 eV |
| ▸ | S39 | Au | 0.000 | 7.503 eV |
| ▸ | S40 | Bu | 0.044 | 7.523 eV |
| ▸ | S41 | Bg | 0.000 | 7.566 eV |
| ▸ | S42 | Bu | 0.004 | 7.584 eV |
| ▸ | S43 | Bg | 0.000 | 7.596 eV |
| ▸ | S44 | Ag | 0.000 | 7.638 eV |
| ▸ | S45 | Au | 0.000 | 7.666 eV |
| ▸ | S46 | Bu | 0.220 | 7.668 eV |
| ▸ | S47 | Ag | 0.000 | 7.698 eV |
| ▸ | S48 | Bg | 0.000 | 7.821 eV |
| ▸ | S49 | Bg | 0.000 | 7.832 eV |
| ▸ | S50 | Au | 0.007 | 7.847 eV |
| ▸ | S51 | Ag | 0.000 | 7.855 eV |
| ▸ | S52 | Bu | 0.032 | 7.892 eV |
| ▸ | S53 | Bg | 0.000 | 7.910 eV |
| ▸ | S54 | Bu | 0.001 | 7.969 eV |
| ▸ | S55 | Au | 0.002 | 7.988 eV |
| ▸ | S56 | Au | 0.000 | 8.026 eV |
| ▸ | S57 | Bg | 0.000 | 8.044 eV |
| ▸ | S58 | Ag | 0.000 | 8.046 eV |
| ▸ | S59 | Au | 0.012 | 8.156 eV |
| ▸ | S60 | Au | 0.011 | 8.175 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -22997.56
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 15:25:11
Added 2026-09-10 21:02:01
Legacy ID None
System
Full Name Dibenzo[cd,jk]pyrene
Short Name CID9118
PubChem CID 9118
Formula C22H12
Mass 276.3 u
Point Group C2h
Orientation xy
Aliases
Anthanthren
Anthranthrene
Dibenz[def,mno]chrysene
Dibenzo[def,mno]chrysene
hexacyclo[11.7.1.1^{4,20}.0^{2,11}.0^{3,8}.0^{17,21}]docosa-1,3(8),4,6,9,11,13,15,17(21),18,20(22)-undecaene
Naphtho[7,8,1,2,3-nopqr]tetraphene
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 |
|---|---|---|---|---|---|---|---|
| 1595 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix