TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | B1 | 0.442 | 2.829 eV |
| ▸ | S2 | A1 | 0.000 | 3.389 eV |
| ▸ | S3 | B1 | 0.007 | 3.719 eV |
| ▸ | S4 | B1 | 0.004 | 3.868 eV |
| ▸ | S5 | A1 | 0.053 | 4.244 eV |
| ▸ | S6 | B1 | 0.000 | 4.347 eV |
| ▸ | S7 | A1 | 0.000 | 4.483 eV |
| ▸ | S8 | B1 | 0.009 | 4.492 eV |
| ▸ | S9 | A1 | 1.415 | 4.638 eV |
| ▸ | S10 | B1 | 0.011 | 4.770 eV |
| ▸ | S11 | A1 | 0.014 | 4.871 eV |
| ▸ | S12 | B1 | 0.003 | 4.969 eV |
| ▸ | S13 | B1 | 0.314 | 5.222 eV |
| ▸ | S14 | A1 | 0.008 | 5.424 eV |
| ▸ | S15 | B1 | 0.017 | 5.603 eV |
| ▸ | S16 | B1 | 0.009 | 5.620 eV |
| ▸ | S17 | A1 | 0.001 | 5.670 eV |
| ▸ | S18 | A1 | 0.104 | 5.768 eV |
| ▸ | S19 | A1 | 0.006 | 5.799 eV |
| ▸ | S20 | B1 | 0.005 | 5.837 eV |
| ▸ | S21 | B2 | 0.000 | 5.952 eV |
| ▸ | S22 | A1 | 0.078 | 5.980 eV |
| ▸ | S23 | B1 | 0.182 | 5.985 eV |
| ▸ | S24 | A1 | 0.108 | 6.004 eV |
| ▸ | S25 | A2 | 0.000 | 6.104 eV |
| ▸ | S26 | A1 | 0.087 | 6.116 eV |
| ▸ | S27 | B1 | 0.488 | 6.219 eV |
| ▸ | S28 | A1 | 0.002 | 6.251 eV |
| ▸ | S29 | A2 | 0.000 | 6.313 eV |
| ▸ | S30 | A1 | 0.007 | 6.317 eV |
| ▸ | S31 | A1 | 1.625 | 6.381 eV |
| ▸ | S32 | B1 | 0.286 | 6.401 eV |
| ▸ | S33 | B1 | 0.002 | 6.436 eV |
| ▸ | S34 | B2 | 0.000 | 6.452 eV |
| ▸ | S35 | A1 | 0.147 | 6.454 eV |
| ▸ | S36 | A2 | 0.000 | 6.495 eV |
| ▸ | S37 | B1 | 0.606 | 6.512 eV |
| ▸ | S38 | B1 | 0.018 | 6.580 eV |
| ▸ | S39 | A1 | 0.757 | 6.666 eV |
| ▸ | S40 | B1 | 0.451 | 6.734 eV |
| ▸ | S41 | A1 | 0.522 | 6.741 eV |
| ▸ | S42 | B2 | 0.000 | 6.788 eV |
| ▸ | S43 | B2 | 0.000 | 6.832 eV |
| ▸ | S44 | A2 | 0.000 | 6.843 eV |
| ▸ | S45 | A1 | 1.229 | 6.892 eV |
| ▸ | S46 | B1 | 0.027 | 6.938 eV |
| ▸ | S47 | A1 | 0.148 | 6.989 eV |
| ▸ | S48 | B1 | 0.000 | 7.022 eV |
| ▸ | S49 | B2 | 0.000 | 7.026 eV |
| ▸ | S50 | A2 | 0.000 | 7.056 eV |
| ▸ | S51 | A2 | 0.000 | 7.123 eV |
| ▸ | S52 | A1 | 0.138 | 7.140 eV |
| ▸ | S53 | B2 | 0.001 | 7.168 eV |
| ▸ | S54 | A2 | 0.000 | 7.185 eV |
| ▸ | S55 | B1 | 0.017 | 7.196 eV |
| ▸ | S56 | A2 | 0.000 | 7.212 eV |
| ▸ | S57 | B1 | 0.184 | 7.257 eV |
| ▸ | S58 | A2 | 0.000 | 7.260 eV |
| ▸ | S59 | A1 | 0.013 | 7.270 eV |
| ▸ | S60 | A1 | 0.008 | 7.398 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -31326.20
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 03:23:03
Added 2026-09-14 08:54:38
Legacy ID None
System
Full Name Dibenzo[bc,ef]coronene
Short Name dibenzo(bc,ef)coronene
PubChem CID 123029
Formula C30H14
Mass 374.4 u
Point Group C2v
Orientation zx
Aliases nonacyclo[16.12.0.0^{2,15}.0^{3,12}.0^{4,29}.0^{5,10}.0^{6,27}.0^{21,30}.0^{23,28}]triaconta-1(18),2(15),3(12),4,6,8,10,13,16,19,21(30),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 |
|---|---|---|---|---|---|---|---|
| 2030 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix