TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.002 | 3.739 eV |
| ▸ | S2 | A' | 0.351 | 3.805 eV |
| ▸ | S3 | A' | 0.014 | 4.066 eV |
| ▸ | S4 | A' | 0.444 | 4.214 eV |
| ▸ | S5 | A' | 0.664 | 4.529 eV |
| ▸ | S6 | A' | 0.026 | 4.591 eV |
| ▸ | S7 | A' | 0.150 | 4.689 eV |
| ▸ | S8 | A' | 0.382 | 4.840 eV |
| ▸ | S9 | A' | 0.217 | 5.017 eV |
| ▸ | S10 | A' | 0.110 | 5.139 eV |
| ▸ | S11 | A' | 0.140 | 5.212 eV |
| ▸ | S12 | A' | 0.351 | 5.237 eV |
| ▸ | S13 | A' | 0.104 | 5.451 eV |
| ▸ | S14 | A' | 0.004 | 5.531 eV |
| ▸ | S15 | A' | 0.098 | 5.551 eV |
| ▸ | S16 | A' | 0.073 | 5.608 eV |
| ▸ | S17 | A' | 0.026 | 5.695 eV |
| ▸ | S18 | A' | 0.089 | 5.771 eV |
| ▸ | S19 | A' | 1.995 | 5.813 eV |
| ▸ | S20 | A' | 0.053 | 5.888 eV |
| ▸ | S21 | A' | 0.032 | 5.997 eV |
| ▸ | S22 | A' | 0.101 | 6.048 eV |
| ▸ | S23 | A' | 0.023 | 6.138 eV |
| ▸ | S24 | A' | 0.209 | 6.224 eV |
| ▸ | S25 | A' | 0.158 | 6.266 eV |
| ▸ | S26 | A' | 0.403 | 6.357 eV |
| ▸ | S27 | A' | 0.025 | 6.471 eV |
| ▸ | S28 | A' | 0.106 | 6.520 eV |
| ▸ | S29 | A" | 0.000 | 6.577 eV |
| ▸ | S30 | A' | 0.128 | 6.612 eV |
| ▸ | S31 | A' | 0.093 | 6.657 eV |
| ▸ | S32 | A" | 0.000 | 6.687 eV |
| ▸ | S33 | A' | 0.043 | 6.697 eV |
| ▸ | S34 | A" | 0.000 | 6.715 eV |
| ▸ | S35 | A' | 0.039 | 6.781 eV |
| ▸ | S36 | A" | 0.000 | 6.783 eV |
| ▸ | S37 | A' | 0.125 | 6.821 eV |
| ▸ | S38 | A' | 0.015 | 6.834 eV |
| ▸ | S39 | A" | 0.000 | 6.864 eV |
| ▸ | S40 | A" | 0.000 | 6.890 eV |
| ▸ | S41 | A" | 0.000 | 6.909 eV |
| ▸ | S42 | A' | 0.020 | 6.915 eV |
| ▸ | S43 | A' | 0.091 | 6.933 eV |
| ▸ | S44 | A" | 0.000 | 7.019 eV |
| ▸ | S45 | A' | 0.249 | 7.028 eV |
| ▸ | S46 | A' | 0.265 | 7.058 eV |
| ▸ | S47 | A" | 0.001 | 7.090 eV |
| ▸ | S48 | A' | 0.034 | 7.104 eV |
| ▸ | S49 | A' | 0.509 | 7.197 eV |
| ▸ | S50 | A' | 0.179 | 7.252 eV |
| ▸ | S51 | A" | 0.000 | 7.267 eV |
| ▸ | S52 | A" | 0.000 | 7.295 eV |
| ▸ | S53 | A' | 0.081 | 7.300 eV |
| ▸ | S54 | A" | 0.000 | 7.317 eV |
| ▸ | S55 | A" | 0.000 | 7.341 eV |
| ▸ | S56 | A" | 0.000 | 7.355 eV |
| ▸ | S57 | A' | 0.072 | 7.365 eV |
| ▸ | S58 | A' | 0.048 | 7.396 eV |
| ▸ | S59 | A" | 0.004 | 7.453 eV |
| ▸ | S60 | A" | 0.003 | 7.470 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -31358.27
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 03:36:04
Added 2026-09-14 07:37:55
Legacy ID None
System
Full Name Benzo[st]naphtho[2,1,8,7-defg]pentacene
Short Name CID139713
PubChem CID 139713
Formula C30H16
Mass 376.5 u
Point Group Cs
Orientation xy
Aliases octacyclo[16.12.0.0^{2,7}.0^{3,28}.0^{8,17}.0^{10,15}.0^{21,30}.0^{24,29}]triaconta-1(18),2,4,6,8,10,12,14,16,19,21(30),22,24(29),25,27-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 |
|---|---|---|---|---|---|---|---|
| 1869 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix