TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | B | 0.001 | 3.464 eV |
| ▸ | S2 | A | 0.126 | 3.590 eV |
| ▸ | S3 | B | 0.402 | 4.335 eV |
| ▸ | S4 | A | 0.001 | 4.339 eV |
| ▸ | S5 | B | 0.530 | 4.454 eV |
| ▸ | S6 | A | 0.916 | 4.540 eV |
| ▸ | S7 | B | 0.145 | 4.654 eV |
| ▸ | S8 | A | 0.076 | 4.780 eV |
| ▸ | S9 | A | 0.414 | 4.824 eV |
| ▸ | S10 | B | 0.100 | 4.974 eV |
| ▸ | S11 | A | 0.126 | 5.048 eV |
| ▸ | S12 | B | 0.015 | 5.071 eV |
| ▸ | S13 | A | 0.294 | 5.241 eV |
| ▸ | S14 | B | 0.056 | 5.256 eV |
| ▸ | S15 | B | 0.002 | 5.361 eV |
| ▸ | S16 | B | 0.058 | 5.478 eV |
| ▸ | S17 | A | 0.005 | 5.515 eV |
| ▸ | S18 | B | 0.046 | 5.565 eV |
| ▸ | S19 | B | 0.001 | 5.634 eV |
| ▸ | S20 | A | 0.090 | 5.736 eV |
| ▸ | S21 | A | 0.091 | 5.901 eV |
| ▸ | S22 | B | 0.105 | 5.908 eV |
| ▸ | S23 | B | 0.068 | 5.974 eV |
| ▸ | S24 | A | 0.063 | 6.025 eV |
| ▸ | S25 | B | 0.015 | 6.149 eV |
| ▸ | S26 | A | 0.148 | 6.163 eV |
| ▸ | S27 | A | 0.224 | 6.227 eV |
| ▸ | S28 | A | 0.003 | 6.275 eV |
| ▸ | S29 | B | 0.079 | 6.300 eV |
| ▸ | S30 | B | 0.041 | 6.335 eV |
| ▸ | S31 | A | 0.003 | 6.391 eV |
| ▸ | S32 | A | 0.329 | 6.428 eV |
| ▸ | S33 | A | 0.105 | 6.473 eV |
| ▸ | S34 | A | 0.692 | 6.556 eV |
| ▸ | S35 | A | 0.460 | 6.600 eV |
| ▸ | S36 | B | 0.018 | 6.613 eV |
| ▸ | S37 | B | 0.002 | 6.643 eV |
| ▸ | S38 | B | 0.059 | 6.696 eV |
| ▸ | S39 | A | 0.082 | 6.698 eV |
| ▸ | S40 | A | 0.369 | 6.809 eV |
| ▸ | S41 | B | 0.107 | 6.812 eV |
| ▸ | S42 | B | 0.554 | 6.833 eV |
| ▸ | S43 | B | 0.065 | 6.889 eV |
| ▸ | S44 | A | 0.056 | 6.900 eV |
| ▸ | S45 | B | 0.001 | 6.915 eV |
| ▸ | S46 | A | 0.007 | 6.964 eV |
| ▸ | S47 | A | 0.000 | 6.976 eV |
| ▸ | S48 | A | 0.025 | 7.009 eV |
| ▸ | S49 | B | 0.009 | 7.027 eV |
| ▸ | S50 | B | 0.192 | 7.051 eV |
| ▸ | S51 | A | 0.487 | 7.068 eV |
| ▸ | S52 | B | 0.056 | 7.071 eV |
| ▸ | S53 | B | 0.238 | 7.140 eV |
| ▸ | S54 | B | 0.704 | 7.152 eV |
| ▸ | S55 | A | 0.002 | 7.167 eV |
| ▸ | S56 | A | 0.047 | 7.188 eV |
| ▸ | S57 | A | 0.213 | 7.273 eV |
| ▸ | S58 | A | 0.100 | 7.302 eV |
| ▸ | S59 | B | 0.063 | 7.306 eV |
| ▸ | S60 | B | 0.069 | 7.319 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -33432.29
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 07:38:25
Added 2026-09-14 08:58:55
Legacy ID None
System
Full Name Dibenzo[a,d]coronene
Short Name dibenzocoronene
PubChem CID 22134045
Formula C32H16
Mass 400.5 u
Point Group C2
Orientation zx
Aliases nonacyclo[22.6.2.0^{2,7}.0^{8,29}.0^{9,14}.0^{15,28}.0^{18,27}.0^{21,26}.0^{25,30}]dotriaconta-1(30),2,4,6,8(29),9,11,13,15(28),16,18(27),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 |
|---|---|---|---|---|---|---|---|
| 2039 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix