TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A1 | 0.001 | 3.728 eV |
| ▸ | S2 | B2 | 0.535 | 3.777 eV |
| ▸ | S3 | A1 | 0.014 | 4.278 eV |
| ▸ | S4 | B2 | 0.032 | 4.586 eV |
| ▸ | S5 | A1 | 0.005 | 4.618 eV |
| ▸ | S6 | B2 | 0.039 | 4.730 eV |
| ▸ | S7 | A1 | 0.753 | 4.793 eV |
| ▸ | S8 | B2 | 1.549 | 4.935 eV |
| ▸ | S9 | B2 | 0.108 | 5.146 eV |
| ▸ | S10 | A1 | 0.010 | 5.217 eV |
| ▸ | S11 | A1 | 0.005 | 5.358 eV |
| ▸ | S12 | B2 | 0.668 | 5.403 eV |
| ▸ | S13 | B2 | 0.004 | 5.471 eV |
| ▸ | S14 | A1 | 0.023 | 5.705 eV |
| ▸ | S15 | B2 | 0.012 | 5.714 eV |
| ▸ | S16 | B2 | 0.014 | 5.824 eV |
| ▸ | S17 | A1 | 0.144 | 5.891 eV |
| ▸ | S18 | A1 | 0.050 | 5.974 eV |
| ▸ | S19 | A1 | 0.022 | 6.057 eV |
| ▸ | S20 | B2 | 0.006 | 6.127 eV |
| ▸ | S21 | B2 | 0.077 | 6.247 eV |
| ▸ | S22 | A1 | 0.176 | 6.254 eV |
| ▸ | S23 | B2 | 0.684 | 6.356 eV |
| ▸ | S24 | A1 | 1.165 | 6.384 eV |
| ▸ | S25 | B1 | 0.000 | 6.503 eV |
| ▸ | S26 | A1 | 0.124 | 6.554 eV |
| ▸ | S27 | A1 | 0.001 | 6.599 eV |
| ▸ | S28 | A2 | 0.000 | 6.693 eV |
| ▸ | S29 | B1 | 0.000 | 6.755 eV |
| ▸ | S30 | B2 | 0.037 | 6.760 eV |
| ▸ | S31 | A2 | 0.000 | 6.770 eV |
| ▸ | S32 | A1 | 0.040 | 6.778 eV |
| ▸ | S33 | B2 | 0.043 | 6.782 eV |
| ▸ | S34 | B2 | 0.000 | 6.869 eV |
| ▸ | S35 | A2 | 0.000 | 6.870 eV |
| ▸ | S36 | B1 | 0.003 | 6.894 eV |
| ▸ | S37 | A1 | 0.078 | 6.923 eV |
| ▸ | S38 | B2 | 0.967 | 6.972 eV |
| ▸ | S39 | B2 | 0.055 | 7.064 eV |
| ▸ | S40 | A1 | 0.000 | 7.081 eV |
| ▸ | S41 | B2 | 0.209 | 7.109 eV |
| ▸ | S42 | B1 | 0.001 | 7.127 eV |
| ▸ | S43 | A1 | 0.018 | 7.154 eV |
| ▸ | S44 | A2 | 0.000 | 7.162 eV |
| ▸ | S45 | A2 | 0.000 | 7.184 eV |
| ▸ | S46 | A1 | 0.022 | 7.251 eV |
| ▸ | S47 | B1 | 0.003 | 7.295 eV |
| ▸ | S48 | A1 | 0.073 | 7.350 eV |
| ▸ | S49 | B1 | 0.000 | 7.373 eV |
| ▸ | S50 | B2 | 0.056 | 7.375 eV |
| ▸ | S51 | B2 | 0.002 | 7.434 eV |
| ▸ | S52 | B1 | 0.002 | 7.464 eV |
| ▸ | S53 | A2 | 0.000 | 7.467 eV |
| ▸ | S54 | A2 | 0.000 | 7.501 eV |
| ▸ | S55 | B2 | 0.001 | 7.502 eV |
| ▸ | S56 | B1 | 0.000 | 7.560 eV |
| ▸ | S57 | A1 | 0.003 | 7.561 eV |
| ▸ | S58 | A2 | 0.000 | 7.564 eV |
| ▸ | S59 | B1 | 0.000 | 7.583 eV |
| ▸ | S60 | B2 | 0.001 | 7.627 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -29284.07
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 01:00:22
Added 2026-09-14 08:57:07
Legacy ID None
System
Full Name Tribenzo[a,e,i]pyrene
Short Name dibenzo[h,rst]pentaphene
PubChem CID 9121
Formula C28H16
Mass 352.4 u
Point Group C2v
Orientation yz
Aliases
DIBENZO(H,RST)PENTAPHENE (IARC)
heptacyclo[14.10.2.0^{2,7}.0^{8,28}.0^{10,15}.0^{19,27}.0^{20,25}]octacosa-1(26),2,4,6,8,10,12,14,16(28),17,19(27),20,22,24-tetradecaene
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 |
|---|---|---|---|---|---|---|---|
| 2036 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix