TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.217 | 3.768 eV |
| ▸ | S2 | A' | 0.096 | 3.903 eV |
| ▸ | S3 | A' | 0.014 | 4.027 eV |
| ▸ | S4 | A' | 0.271 | 4.378 eV |
| ▸ | S5 | A' | 0.667 | 4.637 eV |
| ▸ | S6 | A' | 0.504 | 4.951 eV |
| ▸ | S7 | A' | 0.406 | 5.107 eV |
| ▸ | S8 | A' | 0.049 | 5.299 eV |
| ▸ | S9 | A' | 1.252 | 5.417 eV |
| ▸ | S10 | A' | 0.028 | 5.438 eV |
| ▸ | S11 | A' | 0.256 | 5.628 eV |
| ▸ | S12 | A' | 0.539 | 5.884 eV |
| ▸ | S13 | A' | 0.270 | 5.949 eV |
| ▸ | S14 | A' | 0.088 | 6.029 eV |
| ▸ | S15 | A' | 0.193 | 6.217 eV |
| ▸ | S16 | A' | 0.173 | 6.315 eV |
| ▸ | S17 | A' | 0.154 | 6.358 eV |
| ▸ | S18 | A' | 0.018 | 6.391 eV |
| ▸ | S19 | A" | 0.000 | 6.462 eV |
| ▸ | S20 | A' | 0.013 | 6.467 eV |
| ▸ | S21 | A' | 0.110 | 6.478 eV |
| ▸ | S22 | A' | 0.062 | 6.612 eV |
| ▸ | S23 | A" | 0.000 | 6.727 eV |
| ▸ | S24 | A' | 0.222 | 6.755 eV |
| ▸ | S25 | A" | 0.000 | 6.781 eV |
| ▸ | S26 | A" | 0.000 | 6.805 eV |
| ▸ | S27 | A' | 0.071 | 6.864 eV |
| ▸ | S28 | A" | 0.000 | 6.901 eV |
| ▸ | S29 | A' | 0.012 | 6.949 eV |
| ▸ | S30 | A" | 0.001 | 7.018 eV |
| ▸ | S31 | A' | 0.156 | 7.072 eV |
| ▸ | S32 | A' | 0.106 | 7.105 eV |
| ▸ | S33 | A" | 0.000 | 7.159 eV |
| ▸ | S34 | A" | 0.001 | 7.186 eV |
| ▸ | S35 | A' | 0.016 | 7.186 eV |
| ▸ | S36 | A' | 0.140 | 7.248 eV |
| ▸ | S37 | A" | 0.000 | 7.253 eV |
| ▸ | S38 | A" | 0.000 | 7.340 eV |
| ▸ | S39 | A' | 0.012 | 7.406 eV |
| ▸ | S40 | A" | 0.000 | 7.425 eV |
| ▸ | S41 | A" | 0.007 | 7.466 eV |
| ▸ | S42 | A' | 0.122 | 7.489 eV |
| ▸ | S43 | A" | 0.000 | 7.509 eV |
| ▸ | S44 | A' | 0.089 | 7.550 eV |
| ▸ | S45 | A" | 0.003 | 7.563 eV |
| ▸ | S46 | A" | 0.002 | 7.609 eV |
| ▸ | S47 | A' | 0.070 | 7.618 eV |
| ▸ | S48 | A' | 0.072 | 7.626 eV |
| ▸ | S49 | A" | 0.000 | 7.648 eV |
| ▸ | S50 | A" | 0.001 | 7.736 eV |
| ▸ | S51 | A" | 0.001 | 7.775 eV |
| ▸ | S52 | A' | 0.031 | 7.816 eV |
| ▸ | S53 | A" | 0.002 | 7.825 eV |
| ▸ | S54 | A' | 0.015 | 7.826 eV |
| ▸ | S55 | A" | 0.001 | 7.888 eV |
| ▸ | S56 | A' | 0.060 | 7.888 eV |
| ▸ | S57 | A' | 0.260 | 7.923 eV |
| ▸ | S58 | A" | 0.000 | 7.924 eV |
| ▸ | S59 | A" | 0.001 | 7.962 eV |
| ▸ | S60 | A" | 0.000 | 7.985 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -25103.31
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 18:55:23
Added 2026-09-10 21:18:41
Legacy ID None
System
Full Name Naphtho[2,3-b]fluoranthene
Short Name dibenzo(e,k)acephenanthrylene
PubChem CID 164564
Formula C24H14
Mass 302.4 u
Point Group Cs
Orientation yx
Aliases
Dibenz[e,k]acephenanthrylene
dibenzo[e,k]acephenanthrylene
hexacyclo[11.10.1.0^{2,11}.0^{4,9}.0^{14,19}.0^{20,24}]tetracosa-1(24),2,4,6,8,10,12,14,16,18,20,22-dodecaene
indeno[1,2,3-de]tetraphene
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 |
|---|---|---|---|---|---|---|---|
| 1660 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix