TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.323 | 3.276 eV |
| ▸ | S2 | A' | 0.004 | 3.480 eV |
| ▸ | S3 | A' | 0.618 | 4.006 eV |
| ▸ | S4 | A' | 0.035 | 4.146 eV |
| ▸ | S5 | A' | 0.000 | 4.435 eV |
| ▸ | S6 | A' | 0.686 | 4.509 eV |
| ▸ | S7 | A' | 0.422 | 4.609 eV |
| ▸ | S8 | A' | 0.202 | 4.757 eV |
| ▸ | S9 | A' | 0.075 | 4.848 eV |
| ▸ | S10 | A' | 0.053 | 5.072 eV |
| ▸ | S11 | A' | 0.009 | 5.160 eV |
| ▸ | S12 | A' | 0.114 | 5.258 eV |
| ▸ | S13 | A' | 0.660 | 5.363 eV |
| ▸ | S14 | A' | 0.644 | 5.382 eV |
| ▸ | S15 | A' | 0.129 | 5.519 eV |
| ▸ | S16 | A' | 0.070 | 5.549 eV |
| ▸ | S17 | A' | 0.810 | 5.687 eV |
| ▸ | S18 | A' | 0.029 | 5.749 eV |
| ▸ | S19 | A' | 0.026 | 5.881 eV |
| ▸ | S20 | A' | 0.036 | 5.974 eV |
| ▸ | S21 | A' | 0.302 | 5.994 eV |
| ▸ | S22 | A' | 0.007 | 6.077 eV |
| ▸ | S23 | A' | 0.158 | 6.153 eV |
| ▸ | S24 | A' | 0.531 | 6.242 eV |
| ▸ | S25 | A" | 0.000 | 6.276 eV |
| ▸ | S26 | A' | 0.045 | 6.301 eV |
| ▸ | S27 | A" | 0.000 | 6.373 eV |
| ▸ | S28 | A' | 0.105 | 6.421 eV |
| ▸ | S29 | A' | 0.105 | 6.442 eV |
| ▸ | S30 | A" | 0.000 | 6.448 eV |
| ▸ | S31 | A' | 0.008 | 6.494 eV |
| ▸ | S32 | A' | 0.075 | 6.572 eV |
| ▸ | S33 | A' | 0.265 | 6.626 eV |
| ▸ | S34 | A" | 0.000 | 6.648 eV |
| ▸ | S35 | A" | 0.000 | 6.675 eV |
| ▸ | S36 | A' | 0.248 | 6.675 eV |
| ▸ | S37 | A' | 0.219 | 6.725 eV |
| ▸ | S38 | A' | 0.487 | 6.808 eV |
| ▸ | S39 | A" | 0.000 | 6.825 eV |
| ▸ | S40 | A' | 0.042 | 6.844 eV |
| ▸ | S41 | A' | 0.014 | 6.919 eV |
| ▸ | S42 | A" | 0.000 | 6.939 eV |
| ▸ | S43 | A' | 0.237 | 6.944 eV |
| ▸ | S44 | A' | 0.082 | 6.994 eV |
| ▸ | S45 | A" | 0.000 | 6.998 eV |
| ▸ | S46 | A" | 0.000 | 7.025 eV |
| ▸ | S47 | A" | 0.000 | 7.034 eV |
| ▸ | S48 | A' | 0.007 | 7.040 eV |
| ▸ | S49 | A' | 0.052 | 7.123 eV |
| ▸ | S50 | A' | 0.100 | 7.177 eV |
| ▸ | S51 | A" | 0.000 | 7.229 eV |
| ▸ | S52 | A' | 0.015 | 7.247 eV |
| ▸ | S53 | A" | 0.001 | 7.272 eV |
| ▸ | S54 | A" | 0.001 | 7.303 eV |
| ▸ | S55 | A' | 0.064 | 7.311 eV |
| ▸ | S56 | A" | 0.002 | 7.329 eV |
| ▸ | S57 | A' | 0.057 | 7.378 eV |
| ▸ | S58 | A' | 0.341 | 7.416 eV |
| ▸ | S59 | A" | 0.003 | 7.463 eV |
| ▸ | S60 | A' | 0.083 | 7.482 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -31358.13
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 03:38:07
Added 2026-09-14 07:35:13
Legacy ID None
System
Full Name Benzo[uv]naphtho[2,1,8,7-defg]pentacene
Short Name CID138617
PubChem CID 138617
Formula C30H16
Mass 376.5 u
Point Group Cs
Orientation xy
Aliases octacyclo[16.12.0.0^{2,15}.0^{3,12}.0^{4,9}.0^{5,30}.0^{19,28}.0^{21,26}]triaconta-1(18),2(15),3(12),4(9),5,7,10,13,16,19,21,23,25,27,29-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 |
|---|---|---|---|---|---|---|---|
| 1864 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix