TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.001 | 3.394 eV |
| ▸ | S2 | A' | 0.204 | 3.520 eV |
| ▸ | S3 | A' | 0.162 | 4.189 eV |
| ▸ | S4 | A' | 0.060 | 4.312 eV |
| ▸ | S5 | A' | 0.750 | 4.438 eV |
| ▸ | S6 | A' | 0.254 | 4.558 eV |
| ▸ | S7 | A' | 0.662 | 4.685 eV |
| ▸ | S8 | A' | 0.243 | 4.728 eV |
| ▸ | S9 | A' | 0.060 | 4.884 eV |
| ▸ | S10 | A' | 0.202 | 4.940 eV |
| ▸ | S11 | A' | 0.001 | 4.975 eV |
| ▸ | S12 | A' | 0.024 | 5.146 eV |
| ▸ | S13 | A' | 0.059 | 5.259 eV |
| ▸ | S14 | A' | 0.010 | 5.372 eV |
| ▸ | S15 | A' | 0.058 | 5.402 eV |
| ▸ | S16 | A' | 0.093 | 5.597 eV |
| ▸ | S17 | A' | 0.193 | 5.692 eV |
| ▸ | S18 | A' | 0.007 | 5.769 eV |
| ▸ | S19 | A' | 0.137 | 5.777 eV |
| ▸ | S20 | A' | 0.036 | 5.812 eV |
| ▸ | S21 | A' | 0.002 | 5.937 eV |
| ▸ | S22 | A' | 0.062 | 6.025 eV |
| ▸ | S23 | A' | 0.021 | 6.066 eV |
| ▸ | S24 | A' | 0.001 | 6.131 eV |
| ▸ | S25 | A' | 0.209 | 6.246 eV |
| ▸ | S26 | A' | 0.068 | 6.288 eV |
| ▸ | S27 | A' | 0.066 | 6.362 eV |
| ▸ | S28 | A" | 0.000 | 6.407 eV |
| ▸ | S29 | A' | 0.053 | 6.450 eV |
| ▸ | S30 | A" | 0.000 | 6.506 eV |
| ▸ | S31 | A' | 0.379 | 6.531 eV |
| ▸ | S32 | A' | 0.178 | 6.630 eV |
| ▸ | S33 | A' | 0.954 | 6.634 eV |
| ▸ | S34 | A' | 0.359 | 6.685 eV |
| ▸ | S35 | A" | 0.000 | 6.703 eV |
| ▸ | S36 | A' | 0.711 | 6.744 eV |
| ▸ | S37 | A' | 0.810 | 6.798 eV |
| ▸ | S38 | A" | 0.000 | 6.830 eV |
| ▸ | S39 | A" | 0.000 | 6.845 eV |
| ▸ | S40 | A' | 0.006 | 6.871 eV |
| ▸ | S41 | A" | 0.000 | 6.916 eV |
| ▸ | S42 | A' | 0.417 | 6.917 eV |
| ▸ | S43 | A" | 0.000 | 6.947 eV |
| ▸ | S44 | A' | 0.067 | 6.947 eV |
| ▸ | S45 | A' | 0.120 | 7.092 eV |
| ▸ | S46 | A" | 0.000 | 7.098 eV |
| ▸ | S47 | A' | 0.013 | 7.106 eV |
| ▸ | S48 | A" | 0.000 | 7.128 eV |
| ▸ | S49 | A' | 0.540 | 7.154 eV |
| ▸ | S50 | A' | 0.580 | 7.200 eV |
| ▸ | S51 | A" | 0.000 | 7.225 eV |
| ▸ | S52 | A' | 0.262 | 7.230 eV |
| ▸ | S53 | A" | 0.000 | 7.287 eV |
| ▸ | S54 | A" | 0.002 | 7.292 eV |
| ▸ | S55 | A' | 0.346 | 7.293 eV |
| ▸ | S56 | A' | 0.449 | 7.369 eV |
| ▸ | S57 | A" | 0.004 | 7.387 eV |
| ▸ | S58 | A" | 0.000 | 7.397 eV |
| ▸ | S59 | A' | 0.039 | 7.417 eV |
| ▸ | S60 | A' | 0.101 | 7.422 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -31326.60
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 03:31:52
Added 2026-09-14 09:07:03
Legacy ID None
System
Full Name Naphtho[8,1,2-abc]coronene
Short Name naphtho(8,1,2-abc)coronene
PubChem CID 6455216
Formula C30H14
Mass 374.4 u
Point Group Cs
Orientation xy
Aliases
Naphtho[5,4,3-abc]coronene
nonacyclo[16.12.0.0^{2,15}.0^{3,12}.0^{4,9}.0^{5,30}.0^{6,27}.0^{20,29}.0^{23,28}]triaconta-1(18),2(15),3(12),4(9),5,7,10,13,16,19,21,23(28),24,26,29-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 |
|---|---|---|---|---|---|---|---|
| 2057 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix