TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.088 | 2.787 eV |
| ▸ | S2 | A' | 0.004 | 3.326 eV |
| ▸ | S3 | A' | 0.551 | 3.896 eV |
| ▸ | S4 | A' | 1.794 | 4.001 eV |
| ▸ | S5 | A' | 0.438 | 4.036 eV |
| ▸ | S6 | A' | 0.104 | 4.170 eV |
| ▸ | S7 | A' | 0.062 | 4.302 eV |
| ▸ | S8 | A' | 0.031 | 4.824 eV |
| ▸ | S9 | A' | 1.234 | 4.917 eV |
| ▸ | S10 | A' | 0.239 | 4.995 eV |
| ▸ | S11 | A' | 0.290 | 5.087 eV |
| ▸ | S12 | A' | 1.199 | 5.135 eV |
| ▸ | S13 | A' | 0.166 | 5.427 eV |
| ▸ | S14 | A' | 0.063 | 5.483 eV |
| ▸ | S15 | A' | 0.011 | 5.500 eV |
| ▸ | S16 | A' | 0.161 | 5.600 eV |
| ▸ | S17 | A' | 0.035 | 5.675 eV |
| ▸ | S18 | A' | 0.203 | 5.838 eV |
| ▸ | S19 | A' | 0.058 | 5.867 eV |
| ▸ | S20 | A' | 0.070 | 5.909 eV |
| ▸ | S21 | A' | 0.241 | 6.005 eV |
| ▸ | S22 | A" | 0.000 | 6.069 eV |
| ▸ | S23 | A" | 0.000 | 6.101 eV |
| ▸ | S24 | A' | 0.063 | 6.150 eV |
| ▸ | S25 | A' | 0.185 | 6.195 eV |
| ▸ | S26 | A' | 0.209 | 6.263 eV |
| ▸ | S27 | A" | 0.000 | 6.363 eV |
| ▸ | S28 | A' | 0.078 | 6.366 eV |
| ▸ | S29 | A' | 0.014 | 6.417 eV |
| ▸ | S30 | A" | 0.000 | 6.430 eV |
| ▸ | S31 | A" | 0.000 | 6.437 eV |
| ▸ | S32 | A' | 0.102 | 6.438 eV |
| ▸ | S33 | A' | 0.142 | 6.501 eV |
| ▸ | S34 | A" | 0.000 | 6.541 eV |
| ▸ | S35 | A" | 0.000 | 6.553 eV |
| ▸ | S36 | A' | 0.018 | 6.598 eV |
| ▸ | S37 | A' | 0.032 | 6.691 eV |
| ▸ | S38 | A' | 0.000 | 6.728 eV |
| ▸ | S39 | A" | 0.000 | 6.773 eV |
| ▸ | S40 | A" | 0.000 | 6.803 eV |
| ▸ | S41 | A' | 0.005 | 6.825 eV |
| ▸ | S42 | A' | 0.012 | 6.875 eV |
| ▸ | S43 | A" | 0.000 | 6.878 eV |
| ▸ | S44 | A' | 0.059 | 6.893 eV |
| ▸ | S45 | A' | 0.063 | 6.933 eV |
| ▸ | S46 | A' | 0.034 | 6.961 eV |
| ▸ | S47 | A" | 0.000 | 6.965 eV |
| ▸ | S48 | A" | 0.000 | 6.995 eV |
| ▸ | S49 | A" | 0.000 | 7.013 eV |
| ▸ | S50 | A' | 0.021 | 7.028 eV |
| ▸ | S51 | A" | 0.000 | 7.065 eV |
| ▸ | S52 | A' | 0.051 | 7.068 eV |
| ▸ | S53 | A' | 0.023 | 7.129 eV |
| ▸ | S54 | A" | 0.000 | 7.149 eV |
| ▸ | S55 | A' | 0.147 | 7.261 eV |
| ▸ | S56 | A' | 0.112 | 7.289 eV |
| ▸ | S57 | A" | 0.000 | 7.299 eV |
| ▸ | S58 | A' | 0.033 | 7.304 eV |
| ▸ | S59 | A' | 0.046 | 7.348 eV |
| ▸ | S60 | A' | 0.040 | 7.413 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -31389.57
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 04:20:50
Added 2026-09-14 08:44:41
Legacy ID None
System
Full Name Benzo[p]hexaphene
Short Name benzo(p)hexaphene
PubChem CID 136044
Formula C30H18
Mass 378.5 u
Point Group Cs
Orientation yx
Aliases heptacyclo[16.12.0.0^{3,16}.0^{4,13}.0^{6,11}.0^{20,29}.0^{22,27}]triaconta-1(30),2,4,6,8,10,12,14,16,18,20,22,24,26,28-pentadecaene
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 |
|---|---|---|---|---|---|---|---|
| 2009 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix