TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A1 | 0.000 | 3.591 eV |
| ▸ | S2 | B1 | 0.060 | 3.797 eV |
| ▸ | S3 | B1 | 0.004 | 4.446 eV |
| ▸ | S4 | A1 | 0.004 | 4.587 eV |
| ▸ | S5 | A1 | 1.547 | 4.708 eV |
| ▸ | S6 | B1 | 0.122 | 4.738 eV |
| ▸ | S7 | B1 | 0.629 | 4.865 eV |
| ▸ | S8 | A1 | 0.262 | 4.930 eV |
| ▸ | S9 | B1 | 0.219 | 4.976 eV |
| ▸ | S10 | A1 | 0.001 | 5.129 eV |
| ▸ | S11 | B1 | 0.011 | 5.264 eV |
| ▸ | S12 | A1 | 0.000 | 5.344 eV |
| ▸ | S13 | B1 | 0.029 | 5.398 eV |
| ▸ | S14 | B1 | 0.036 | 5.435 eV |
| ▸ | S15 | A1 | 0.061 | 5.662 eV |
| ▸ | S16 | A1 | 0.009 | 5.788 eV |
| ▸ | S17 | B1 | 0.004 | 5.913 eV |
| ▸ | S18 | A1 | 0.108 | 5.987 eV |
| ▸ | S19 | B1 | 0.002 | 6.157 eV |
| ▸ | S20 | A1 | 0.292 | 6.180 eV |
| ▸ | S21 | A1 | 0.203 | 6.207 eV |
| ▸ | S22 | B1 | 0.007 | 6.240 eV |
| ▸ | S23 | A1 | 0.042 | 6.288 eV |
| ▸ | S24 | B1 | 0.037 | 6.365 eV |
| ▸ | S25 | A1 | 0.083 | 6.463 eV |
| ▸ | S26 | B1 | 0.003 | 6.511 eV |
| ▸ | S27 | B1 | 0.028 | 6.602 eV |
| ▸ | S28 | B2 | 0.000 | 6.617 eV |
| ▸ | S29 | A1 | 1.602 | 6.675 eV |
| ▸ | S30 | A2 | 0.000 | 6.702 eV |
| ▸ | S31 | B1 | 0.022 | 6.703 eV |
| ▸ | S32 | A1 | 0.408 | 6.818 eV |
| ▸ | S33 | A1 | 0.099 | 6.868 eV |
| ▸ | S34 | A2 | 0.000 | 6.873 eV |
| ▸ | S35 | B1 | 0.017 | 6.889 eV |
| ▸ | S36 | A2 | 0.000 | 6.959 eV |
| ▸ | S37 | B2 | 0.000 | 6.977 eV |
| ▸ | S38 | B1 | 0.704 | 6.982 eV |
| ▸ | S39 | B2 | 0.000 | 7.015 eV |
| ▸ | S40 | A1 | 0.122 | 7.015 eV |
| ▸ | S41 | B1 | 0.463 | 7.045 eV |
| ▸ | S42 | A1 | 0.032 | 7.105 eV |
| ▸ | S43 | A2 | 0.000 | 7.161 eV |
| ▸ | S44 | B2 | 0.001 | 7.194 eV |
| ▸ | S45 | B1 | 0.017 | 7.242 eV |
| ▸ | S46 | B2 | 0.001 | 7.285 eV |
| ▸ | S47 | A1 | 0.272 | 7.302 eV |
| ▸ | S48 | B2 | 0.001 | 7.369 eV |
| ▸ | S49 | A2 | 0.000 | 7.370 eV |
| ▸ | S50 | A1 | 0.046 | 7.399 eV |
| ▸ | S51 | B2 | 0.006 | 7.439 eV |
| ▸ | S52 | A2 | 0.000 | 7.454 eV |
| ▸ | S53 | B1 | 0.783 | 7.458 eV |
| ▸ | S54 | A1 | 0.025 | 7.458 eV |
| ▸ | S55 | B2 | 0.006 | 7.465 eV |
| ▸ | S56 | A2 | 0.000 | 7.487 eV |
| ▸ | S57 | A2 | 0.000 | 7.500 eV |
| ▸ | S58 | B1 | 0.057 | 7.583 eV |
| ▸ | S59 | B2 | 0.000 | 7.597 eV |
| ▸ | S60 | A1 | 0.010 | 7.600 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -29252.51
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 00:44:48
Added 2026-09-14 08:40:56
Legacy ID None
System
Full Name Benzo[a]coronene
Short Name benzo[a]coronene
PubChem CID 9114
Formula C28H14
Mass 350.4 u
Point Group C2v
Orientation zx
Aliases
BENZO(A)CORONENE
Benzocoronene
octacyclo[18.6.2.0^{2,7}.0^{8,25}.0^{11,24}.0^{14,23}.0^{17,22}.0^{21,26}]octacosa-1(26),2,4,6,8(25),9,11(24),12,14(23),15,17(22),18,20,27-tetradecaene
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 |
|---|---|---|---|---|---|---|---|
| 2001 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix