TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.001 | 3.456 eV |
| ▸ | S2 | A" | 0.311 | 3.636 eV |
| ▸ | S3 | A' | 0.321 | 4.144 eV |
| ▸ | S4 | A" | 1.227 | 4.369 eV |
| ▸ | S5 | A" | 0.002 | 4.530 eV |
| ▸ | S6 | A' | 0.004 | 4.631 eV |
| ▸ | S7 | A" | 0.170 | 4.790 eV |
| ▸ | S8 | A' | 0.013 | 5.078 eV |
| ▸ | S9 | A" | 0.055 | 5.107 eV |
| ▸ | S10 | A' | 0.074 | 5.141 eV |
| ▸ | S11 | A' | 0.067 | 5.208 eV |
| ▸ | S12 | A" | 0.284 | 5.244 eV |
| ▸ | S13 | A" | 0.099 | 5.454 eV |
| ▸ | S14 | A' | 0.145 | 5.463 eV |
| ▸ | S15 | A" | 0.258 | 5.480 eV |
| ▸ | S16 | A" | 0.583 | 5.587 eV |
| ▸ | S17 | A' | 0.048 | 5.634 eV |
| ▸ | S18 | A' | 0.028 | 5.735 eV |
| ▸ | S19 | A' | 0.002 | 5.822 eV |
| ▸ | S20 | A" | 0.084 | 5.911 eV |
| ▸ | S21 | A' | 0.149 | 6.265 eV |
| ▸ | S22 | A" | 0.043 | 6.328 eV |
| ▸ | S23 | A" | 0.004 | 6.377 eV |
| ▸ | S24 | A' | 0.406 | 6.393 eV |
| ▸ | S25 | A' | 0.026 | 6.456 eV |
| ▸ | S26 | A" | 0.001 | 6.507 eV |
| ▸ | S27 | A' | 0.005 | 6.540 eV |
| ▸ | S28 | A" | 0.017 | 6.595 eV |
| ▸ | S29 | A' | 0.004 | 6.625 eV |
| ▸ | S30 | A' | 0.021 | 6.649 eV |
| ▸ | S31 | A" | 0.006 | 6.673 eV |
| ▸ | S32 | A' | 0.233 | 6.710 eV |
| ▸ | S33 | A" | 0.019 | 6.738 eV |
| ▸ | S34 | A' | 0.020 | 6.784 eV |
| ▸ | S35 | A" | 0.187 | 6.785 eV |
| ▸ | S36 | A" | 0.012 | 6.867 eV |
| ▸ | S37 | A' | 0.209 | 6.875 eV |
| ▸ | S38 | A" | 0.069 | 6.912 eV |
| ▸ | S39 | A" | 0.002 | 6.942 eV |
| ▸ | S40 | A' | 0.024 | 6.952 eV |
| ▸ | S41 | A' | 0.017 | 6.999 eV |
| ▸ | S42 | A" | 0.608 | 7.069 eV |
| ▸ | S43 | A" | 0.445 | 7.083 eV |
| ▸ | S44 | A' | 0.518 | 7.112 eV |
| ▸ | S45 | A" | 0.250 | 7.128 eV |
| ▸ | S46 | A' | 0.007 | 7.146 eV |
| ▸ | S47 | A" | 0.041 | 7.187 eV |
| ▸ | S48 | A' | 0.643 | 7.246 eV |
| ▸ | S49 | A" | 0.013 | 7.250 eV |
| ▸ | S50 | A' | 0.255 | 7.283 eV |
| ▸ | S51 | A' | 0.021 | 7.337 eV |
| ▸ | S52 | A" | 0.001 | 7.340 eV |
| ▸ | S53 | A" | 0.057 | 7.348 eV |
| ▸ | S54 | A' | 0.025 | 7.359 eV |
| ▸ | S55 | A" | 0.003 | 7.406 eV |
| ▸ | S56 | A' | 0.010 | 7.489 eV |
| ▸ | S57 | A" | 0.052 | 7.492 eV |
| ▸ | S58 | A' | 0.006 | 7.510 eV |
| ▸ | S59 | A" | 0.000 | 7.532 eV |
| ▸ | S60 | A' | 0.001 | 7.538 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -29283.54
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 01:30:08
Added 2026-09-14 09:06:14
Legacy ID None
System
Full Name Tribenzo[b,e,h]pyrene
Short Name naphtho(1,2,3,4-rst)pentaphene
PubChem CID 9116
Formula C28H16
Mass 352.4 u
Point Group Cs
Orientation xy
Aliases
heptacyclo[14.10.2.0^{2,7}.0^{8,28}.0^{9,14}.0^{19,27}.0^{21,26}]octacosa-1(27),2,4,6,8(28),9,11,13,15,17,19,21,23,25-tetradecaene
Naphtho[1,2,3,4-rst]pentaphene
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 |
|---|---|---|---|---|---|---|---|
| 2055 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix