TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | B3u | 1.089 | 2.912 eV |
| ▸ | S2 | B2u | 0.002 | 3.262 eV |
| ▸ | S3 | B1g | 0.000 | 3.302 eV |
| ▸ | S4 | B1g | 0.000 | 3.433 eV |
| ▸ | S5 | B3u | 0.073 | 4.220 eV |
| ▸ | S6 | B2u | 0.451 | 4.239 eV |
| ▸ | S7 | B2u | 0.027 | 4.458 eV |
| ▸ | S8 | Ag | 0.000 | 4.459 eV |
| ▸ | S9 | B3u | 0.045 | 4.646 eV |
| ▸ | S10 | Ag | 0.000 | 4.763 eV |
| ▸ | S11 | Ag | 0.000 | 4.817 eV |
| ▸ | S12 | B1g | 0.000 | 4.832 eV |
| ▸ | S13 | B2u | 0.026 | 4.922 eV |
| ▸ | S14 | B3u | 0.043 | 5.061 eV |
| ▸ | S15 | Ag | 0.000 | 5.354 eV |
| ▸ | S16 | B1g | 0.000 | 5.381 eV |
| ▸ | S17 | B2u | 0.002 | 5.540 eV |
| ▸ | S18 | B1g | 0.000 | 5.642 eV |
| ▸ | S19 | B2u | 0.001 | 5.750 eV |
| ▸ | S20 | B3u | 4.313 | 5.797 eV |
| ▸ | S21 | B3u | 0.212 | 5.799 eV |
| ▸ | S22 | B1u | 0.000 | 5.821 eV |
| ▸ | S23 | B1g | 0.000 | 5.850 eV |
| ▸ | S24 | B3u | 0.000 | 5.976 eV |
| ▸ | S25 | B1g | 0.000 | 6.006 eV |
| ▸ | S26 | Ag | 0.000 | 6.025 eV |
| ▸ | S27 | Au | 0.000 | 6.161 eV |
| ▸ | S28 | B1g | 0.000 | 6.187 eV |
| ▸ | S29 | B2u | 0.440 | 6.205 eV |
| ▸ | S30 | B3g | 0.000 | 6.233 eV |
| ▸ | S31 | B3u | 0.395 | 6.312 eV |
| ▸ | S32 | Au | 0.000 | 6.350 eV |
| ▸ | S33 | B1u | 0.000 | 6.355 eV |
| ▸ | S34 | Ag | 0.000 | 6.367 eV |
| ▸ | S35 | B2u | 0.545 | 6.623 eV |
| ▸ | S36 | B1g | 0.000 | 6.643 eV |
| ▸ | S37 | B3u | 0.262 | 6.649 eV |
| ▸ | S38 | B3g | 0.000 | 6.658 eV |
| ▸ | S39 | B3g | 0.000 | 6.667 eV |
| ▸ | S40 | B2g | 0.000 | 6.680 eV |
| ▸ | S41 | B2g | 0.000 | 6.692 eV |
| ▸ | S42 | B2u | 0.024 | 6.724 eV |
| ▸ | S43 | B1g | 0.000 | 6.809 eV |
| ▸ | S44 | B3u | 0.026 | 6.813 eV |
| ▸ | S45 | Ag | 0.000 | 6.875 eV |
| ▸ | S46 | B2u | 0.001 | 6.880 eV |
| ▸ | S47 | B1g | 0.000 | 6.885 eV |
| ▸ | S48 | B3g | 0.000 | 6.951 eV |
| ▸ | S49 | Au | 0.000 | 6.977 eV |
| ▸ | S50 | B3u | 0.035 | 6.980 eV |
| ▸ | S51 | Ag | 0.000 | 6.987 eV |
| ▸ | S52 | B3g | 0.000 | 7.067 eV |
| ▸ | S53 | B3u | 1.025 | 7.069 eV |
| ▸ | S54 | Au | 0.000 | 7.080 eV |
| ▸ | S55 | B1u | 0.000 | 7.094 eV |
| ▸ | S56 | Ag | 0.000 | 7.141 eV |
| ▸ | S57 | B2g | 0.000 | 7.176 eV |
| ▸ | S58 | B2u | 0.017 | 7.215 eV |
| ▸ | S59 | Ag | 0.000 | 7.226 eV |
| ▸ | S60 | Au | 0.000 | 7.290 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -31326.01
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 03:21:54
Added 2026-09-14 08:55:04
Legacy ID None
System
Full Name Dibenzo[bc,kl]coronene
Short Name dibenzo(bc,kl)coronene
PubChem CID 136005
Formula C30H14
Mass 374.4 u
Point Group D2h
Orientation xy
Aliases
DIBENZ[BC,KL]CORONENE
nonacyclo[15.11.1.1^{6,26}.0^{2,15}.0^{3,12}.0^{4,27}.0^{5,10}.0^{21,29}.0^{23,28}]triaconta-1(29),2,4,6(30),7,9,11,13,15,17,19,21,23(28),24,26-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 |
|---|---|---|---|---|---|---|---|
| 2031 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix