TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | B3u | 0.001 | 3.574 eV |
| ▸ | S2 | B2u | 0.160 | 3.629 eV |
| ▸ | S3 | B1g | 0.000 | 4.132 eV |
| ▸ | S4 | Ag | 0.000 | 4.441 eV |
| ▸ | S5 | B1g | 0.000 | 4.663 eV |
| ▸ | S6 | B3u | 2.648 | 4.668 eV |
| ▸ | S7 | B1g | 0.000 | 4.731 eV |
| ▸ | S8 | Ag | 0.000 | 4.806 eV |
| ▸ | S9 | B2u | 0.786 | 4.880 eV |
| ▸ | S10 | B3u | 0.030 | 5.076 eV |
| ▸ | S11 | B1g | 0.000 | 5.097 eV |
| ▸ | S12 | Ag | 0.000 | 5.153 eV |
| ▸ | S13 | B2u | 0.001 | 5.216 eV |
| ▸ | S14 | Ag | 0.000 | 5.281 eV |
| ▸ | S15 | B1g | 0.000 | 5.304 eV |
| ▸ | S16 | Ag | 0.000 | 5.475 eV |
| ▸ | S17 | B1g | 0.000 | 5.502 eV |
| ▸ | S18 | B2u | 0.002 | 5.608 eV |
| ▸ | S19 | B2u | 0.000 | 5.793 eV |
| ▸ | S20 | B3u | 0.369 | 5.970 eV |
| ▸ | S21 | Ag | 0.000 | 5.991 eV |
| ▸ | S22 | B2u | 0.007 | 6.006 eV |
| ▸ | S23 | B3u | 1.456 | 6.090 eV |
| ▸ | S24 | Ag | 0.000 | 6.096 eV |
| ▸ | S25 | B1g | 0.000 | 6.130 eV |
| ▸ | S26 | Ag | 0.000 | 6.183 eV |
| ▸ | S27 | B3u | 0.054 | 6.234 eV |
| ▸ | S28 | Ag | 0.000 | 6.269 eV |
| ▸ | S29 | B1g | 0.000 | 6.282 eV |
| ▸ | S30 | B3u | 1.051 | 6.438 eV |
| ▸ | S31 | B2g | 0.000 | 6.450 eV |
| ▸ | S32 | B1g | 0.000 | 6.493 eV |
| ▸ | S33 | B2u | 0.174 | 6.496 eV |
| ▸ | S34 | B2u | 0.031 | 6.559 eV |
| ▸ | S35 | B3u | 0.246 | 6.593 eV |
| ▸ | S36 | B3g | 0.000 | 6.612 eV |
| ▸ | S37 | B1g | 0.000 | 6.612 eV |
| ▸ | S38 | B2u | 0.155 | 6.710 eV |
| ▸ | S39 | B3u | 0.013 | 6.742 eV |
| ▸ | S40 | Au | 0.000 | 6.880 eV |
| ▸ | S41 | B2g | 0.000 | 6.888 eV |
| ▸ | S42 | B3g | 0.000 | 6.921 eV |
| ▸ | S43 | B1g | 0.000 | 6.927 eV |
| ▸ | S44 | B2u | 0.152 | 6.930 eV |
| ▸ | S45 | B3u | 0.000 | 6.935 eV |
| ▸ | S46 | B1u | 0.002 | 7.023 eV |
| ▸ | S47 | B3g | 0.000 | 7.062 eV |
| ▸ | S48 | B1g | 0.000 | 7.075 eV |
| ▸ | S49 | B2u | 0.194 | 7.080 eV |
| ▸ | S50 | Ag | 0.000 | 7.085 eV |
| ▸ | S51 | B2g | 0.000 | 7.118 eV |
| ▸ | S52 | B3u | 0.321 | 7.164 eV |
| ▸ | S53 | B1u | 0.013 | 7.190 eV |
| ▸ | S54 | B3u | 0.214 | 7.231 eV |
| ▸ | S55 | Au | 0.000 | 7.259 eV |
| ▸ | S56 | Au | 0.000 | 7.264 eV |
| ▸ | S57 | Ag | 0.000 | 7.282 eV |
| ▸ | S58 | B1u | 0.002 | 7.339 eV |
| ▸ | S59 | Ag | 0.000 | 7.355 eV |
| ▸ | S60 | B3u | 0.084 | 7.371 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -33432.55
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 07:05:41
Added 2026-09-14 08:53:15
Legacy ID None
System
Full Name Dibenzo[a,j]coronene
Short Name dibenzo[a,j]coronene
PubChem CID 123031
Formula C32H16
Mass 400.5 u
Point Group D2h
Orientation xy
Aliases nonacyclo[22.6.2.0^{2,7}.0^{8,29}.0^{11,28}.0^{14,27}.0^{15,20}.0^{21,26}.0^{25,30}]dotriaconta-1(30),2,4,6,8(29),9,11(28),12,14(27),15,17,19,21(26),22,24,31-hexadecaene
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 |
|---|---|---|---|---|---|---|---|
| 2027 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix