TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A1 | 0.004 | 3.625 eV |
| ▸ | S2 | B1 | 0.722 | 3.674 eV |
| ▸ | S3 | A1 | 0.147 | 4.511 eV |
| ▸ | S4 | B1 | 0.001 | 4.584 eV |
| ▸ | S5 | B1 | 0.023 | 4.725 eV |
| ▸ | S6 | B1 | 1.909 | 4.957 eV |
| ▸ | S7 | A1 | 0.026 | 4.967 eV |
| ▸ | S8 | B1 | 0.079 | 5.129 eV |
| ▸ | S9 | A1 | 0.160 | 5.180 eV |
| ▸ | S10 | A1 | 0.010 | 5.270 eV |
| ▸ | S11 | B1 | 0.071 | 5.573 eV |
| ▸ | S12 | B1 | 0.111 | 5.721 eV |
| ▸ | S13 | A1 | 0.002 | 5.885 eV |
| ▸ | S14 | A1 | 0.001 | 5.984 eV |
| ▸ | S15 | B1 | 1.171 | 6.060 eV |
| ▸ | S16 | A1 | 0.033 | 6.190 eV |
| ▸ | S17 | B1 | 0.002 | 6.352 eV |
| ▸ | S18 | B2 | 0.000 | 6.388 eV |
| ▸ | S19 | A1 | 0.055 | 6.439 eV |
| ▸ | S20 | A1 | 0.047 | 6.547 eV |
| ▸ | S21 | B2 | 0.000 | 6.570 eV |
| ▸ | S22 | B1 | 0.002 | 6.579 eV |
| ▸ | S23 | A1 | 0.247 | 6.613 eV |
| ▸ | S24 | B1 | 0.196 | 6.655 eV |
| ▸ | S25 | A1 | 0.130 | 6.746 eV |
| ▸ | S26 | A2 | 0.000 | 6.759 eV |
| ▸ | S27 | B2 | 0.003 | 6.812 eV |
| ▸ | S28 | B1 | 0.571 | 6.836 eV |
| ▸ | S29 | A2 | 0.000 | 6.851 eV |
| ▸ | S30 | A2 | 0.000 | 6.879 eV |
| ▸ | S31 | B1 | 0.044 | 6.961 eV |
| ▸ | S32 | A1 | 0.484 | 6.991 eV |
| ▸ | S33 | A2 | 0.000 | 7.099 eV |
| ▸ | S34 | B2 | 0.000 | 7.141 eV |
| ▸ | S35 | B2 | 0.000 | 7.184 eV |
| ▸ | S36 | B1 | 0.303 | 7.187 eV |
| ▸ | S37 | A2 | 0.000 | 7.251 eV |
| ▸ | S38 | A1 | 0.003 | 7.278 eV |
| ▸ | S39 | B1 | 0.059 | 7.327 eV |
| ▸ | S40 | B2 | 0.000 | 7.439 eV |
| ▸ | S41 | A2 | 0.000 | 7.461 eV |
| ▸ | S42 | B2 | 0.001 | 7.471 eV |
| ▸ | S43 | A1 | 0.006 | 7.523 eV |
| ▸ | S44 | B2 | 0.002 | 7.588 eV |
| ▸ | S45 | B1 | 0.006 | 7.590 eV |
| ▸ | S46 | A1 | 0.000 | 7.592 eV |
| ▸ | S47 | A2 | 0.000 | 7.609 eV |
| ▸ | S48 | B2 | 0.000 | 7.639 eV |
| ▸ | S49 | B2 | 0.000 | 7.655 eV |
| ▸ | S50 | B1 | 0.112 | 7.676 eV |
| ▸ | S51 | A2 | 0.000 | 7.693 eV |
| ▸ | S52 | A1 | 0.162 | 7.693 eV |
| ▸ | S53 | B2 | 0.001 | 7.728 eV |
| ▸ | S54 | B1 | 0.000 | 7.763 eV |
| ▸ | S55 | A1 | 0.395 | 7.775 eV |
| ▸ | S56 | A2 | 0.000 | 7.829 eV |
| ▸ | S57 | B2 | 0.001 | 7.900 eV |
| ▸ | S58 | B1 | 0.002 | 7.951 eV |
| ▸ | S59 | A2 | 0.000 | 7.992 eV |
| ▸ | S60 | B2 | 0.008 | 8.004 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -25103.75
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 19:34:30
Added 2026-09-10 21:13:39
Legacy ID None
System
Full Name Dibenz[a,i]pyrene
Short Name dibenzo(a,i)pyrene
PubChem CID 9106
Formula C24H14
Mass 302.4 u
Point Group C2v
Orientation xz
Aliases
Benzo[rst]pentaphene
DB(a,i)P
Dibenz(a,i)pyrene
Dibenzo[a,i]pyrene
Dibenzo[b,h]pyrene
hexacyclo[10.10.2.0^{2,7}.0^{9,23}.0^{14,19}.0^{20,24}]tetracosa-1(23),2,4,6,8,10,12,14,16,18,20(24),21-dodecaene
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 |
|---|---|---|---|---|---|---|---|
| 1644 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix