TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A1 | 0.001 | 3.899 eV |
| ▸ | S2 | B2 | 0.001 | 4.014 eV |
| ▸ | S3 | B2 | 0.066 | 4.290 eV |
| ▸ | S4 | A1 | 0.001 | 4.337 eV |
| ▸ | S5 | B2 | 1.124 | 4.567 eV |
| ▸ | S6 | A1 | 0.008 | 4.608 eV |
| ▸ | S7 | B2 | 1.268 | 5.075 eV |
| ▸ | S8 | A1 | 0.912 | 5.131 eV |
| ▸ | S9 | B2 | 0.234 | 5.512 eV |
| ▸ | S10 | A1 | 0.303 | 5.641 eV |
| ▸ | S11 | B2 | 0.000 | 5.660 eV |
| ▸ | S12 | A1 | 0.160 | 5.685 eV |
| ▸ | S13 | A1 | 0.262 | 5.707 eV |
| ▸ | S14 | B2 | 0.010 | 5.779 eV |
| ▸ | S15 | B2 | 0.004 | 5.931 eV |
| ▸ | S16 | A1 | 0.111 | 5.986 eV |
| ▸ | S17 | B2 | 0.634 | 6.210 eV |
| ▸ | S18 | A1 | 0.042 | 6.300 eV |
| ▸ | S19 | B2 | 0.023 | 6.382 eV |
| ▸ | S20 | B2 | 0.121 | 6.497 eV |
| ▸ | S21 | A1 | 0.184 | 6.531 eV |
| ▸ | S22 | A1 | 0.027 | 6.586 eV |
| ▸ | S23 | B2 | 0.391 | 6.637 eV |
| ▸ | S24 | A1 | 0.559 | 6.655 eV |
| ▸ | S25 | B2 | 0.200 | 6.661 eV |
| ▸ | S26 | A2 | 0.000 | 6.667 eV |
| ▸ | S27 | B2 | 0.012 | 6.717 eV |
| ▸ | S28 | B1 | 0.000 | 6.746 eV |
| ▸ | S29 | A1 | 0.029 | 6.747 eV |
| ▸ | S30 | A2 | 0.000 | 6.780 eV |
| ▸ | S31 | A1 | 0.037 | 6.921 eV |
| ▸ | S32 | B2 | 0.011 | 6.922 eV |
| ▸ | S33 | B1 | 0.000 | 6.924 eV |
| ▸ | S34 | A2 | 0.000 | 6.935 eV |
| ▸ | S35 | A2 | 0.000 | 6.946 eV |
| ▸ | S36 | B1 | 0.000 | 6.953 eV |
| ▸ | S37 | B1 | 0.000 | 7.032 eV |
| ▸ | S38 | A1 | 0.001 | 7.074 eV |
| ▸ | S39 | B2 | 0.084 | 7.139 eV |
| ▸ | S40 | B2 | 0.017 | 7.183 eV |
| ▸ | S41 | A1 | 0.000 | 7.230 eV |
| ▸ | S42 | A1 | 0.024 | 7.296 eV |
| ▸ | S43 | B1 | 0.000 | 7.346 eV |
| ▸ | S44 | A2 | 0.000 | 7.353 eV |
| ▸ | S45 | A2 | 0.000 | 7.355 eV |
| ▸ | S46 | B1 | 0.003 | 7.406 eV |
| ▸ | S47 | A2 | 0.000 | 7.418 eV |
| ▸ | S48 | B1 | 0.002 | 7.429 eV |
| ▸ | S49 | B2 | 0.011 | 7.468 eV |
| ▸ | S50 | A1 | 0.001 | 7.505 eV |
| ▸ | S51 | A1 | 0.017 | 7.517 eV |
| ▸ | S52 | A2 | 0.000 | 7.582 eV |
| ▸ | S53 | B2 | 0.001 | 7.584 eV |
| ▸ | S54 | B1 | 0.003 | 7.623 eV |
| ▸ | S55 | A2 | 0.000 | 7.649 eV |
| ▸ | S56 | B1 | 0.000 | 7.652 eV |
| ▸ | S57 | A2 | 0.000 | 7.652 eV |
| ▸ | S58 | B2 | 0.040 | 7.654 eV |
| ▸ | S59 | B1 | 0.000 | 7.677 eV |
| ▸ | S60 | A2 | 0.000 | 7.839 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -27209.82
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 23:01:58
Added 2026-09-10 20:59:51
Legacy ID None
System
Full Name Benzo[h]pentaphene
Short Name benzo(h)pentaphene
PubChem CID 123036
Formula C26H16
Mass 328.4 u
Point Group C2v
Orientation yz
Aliases
Benzo[a]naphth[2,3-c]anthracene
hexacyclo[16.8.0.0^{2,11}.0^{4,9}.0^{12,17}.0^{20,25}]hexacosa-1(26),2,4,6,8,10,12,14,16,18,20,22,24-tridecaene
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 |
|---|---|---|---|---|---|---|---|
| 1584 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix