TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A1 | 0.000 | 3.624 eV |
| ▸ | S2 | B1 | 0.000 | 3.826 eV |
| ▸ | S3 | A1 | 0.016 | 4.324 eV |
| ▸ | S4 | B1 | 0.016 | 4.325 eV |
| ▸ | S5 | A1 | 1.442 | 4.557 eV |
| ▸ | S6 | B1 | 1.443 | 4.557 eV |
| ▸ | S7 | B1 | 0.000 | 4.679 eV |
| ▸ | S8 | A1 | 0.000 | 4.712 eV |
| ▸ | S9 | A1 | 0.428 | 4.753 eV |
| ▸ | S10 | B1 | 0.427 | 4.753 eV |
| ▸ | S11 | B1 | 0.004 | 4.891 eV |
| ▸ | S12 | A1 | 0.004 | 4.892 eV |
| ▸ | S13 | B1 | 0.045 | 5.302 eV |
| ▸ | S14 | A1 | 0.045 | 5.302 eV |
| ▸ | S15 | B1 | 0.000 | 5.308 eV |
| ▸ | S16 | A1 | 0.037 | 5.382 eV |
| ▸ | S17 | B1 | 0.037 | 5.383 eV |
| ▸ | S18 | B1 | 0.000 | 5.403 eV |
| ▸ | S19 | A1 | 0.000 | 5.532 eV |
| ▸ | S20 | B1 | 0.048 | 5.702 eV |
| ▸ | S21 | A1 | 0.048 | 5.703 eV |
| ▸ | S22 | A1 | 0.000 | 5.778 eV |
| ▸ | S23 | B1 | 0.000 | 5.831 eV |
| ▸ | S24 | B1 | 0.384 | 5.926 eV |
| ▸ | S25 | A1 | 0.380 | 5.926 eV |
| ▸ | S26 | A1 | 0.538 | 5.968 eV |
| ▸ | S27 | B1 | 0.535 | 5.968 eV |
| ▸ | S28 | A1 | 0.000 | 6.120 eV |
| ▸ | S29 | A1 | 0.002 | 6.149 eV |
| ▸ | S30 | B1 | 0.002 | 6.149 eV |
| ▸ | S31 | B1 | 0.000 | 6.149 eV |
| ▸ | S32 | A1 | 0.336 | 6.220 eV |
| ▸ | S33 | B1 | 0.336 | 6.220 eV |
| ▸ | S34 | A1 | 0.000 | 6.237 eV |
| ▸ | S35 | A1 | 0.001 | 6.315 eV |
| ▸ | S36 | B1 | 0.001 | 6.316 eV |
| ▸ | S37 | A1 | 0.000 | 6.384 eV |
| ▸ | S38 | B1 | 0.000 | 6.471 eV |
| ▸ | S39 | A1 | 0.006 | 6.609 eV |
| ▸ | S40 | B1 | 0.007 | 6.610 eV |
| ▸ | S41 | A2 | 0.000 | 6.698 eV |
| ▸ | S42 | A1 | 1.201 | 6.725 eV |
| ▸ | S43 | B1 | 1.203 | 6.726 eV |
| ▸ | S44 | A2 | 0.000 | 6.758 eV |
| ▸ | S45 | B2 | 0.000 | 6.758 eV |
| ▸ | S46 | B2 | 0.002 | 6.790 eV |
| ▸ | S47 | B1 | 0.000 | 6.791 eV |
| ▸ | S48 | A1 | 0.393 | 6.839 eV |
| ▸ | S49 | B1 | 0.393 | 6.839 eV |
| ▸ | S50 | B1 | 0.169 | 6.928 eV |
| ▸ | S51 | A1 | 0.170 | 6.928 eV |
| ▸ | S52 | A1 | 0.000 | 6.949 eV |
| ▸ | S53 | A1 | 0.098 | 7.025 eV |
| ▸ | S54 | B1 | 0.097 | 7.026 eV |
| ▸ | S55 | B2 | 0.000 | 7.064 eV |
| ▸ | S56 | A2 | 0.000 | 7.064 eV |
| ▸ | S57 | A2 | 0.000 | 7.108 eV |
| ▸ | S58 | A1 | 0.000 | 7.116 eV |
| ▸ | S59 | A2 | 0.000 | 7.124 eV |
| ▸ | S60 | B2 | 0.000 | 7.124 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -37612.70
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 12:22:31
Added 2026-09-14 09:21:37
Legacy ID None
System
Full Name Tribenzo[a,g,m]coronene
Short Name tribenzo(a,d,g)coronene
PubChem CID 136154
Formula C36H18
Mass 450.5 u
Point Group C2v
Orientation xy
Aliases decacyclo[26.6.2.0^{2,7}.0^{8,33}.0^{11,32}.0^{12,17}.0^{18,31}.0^{21,30}.0^{22,27}.0^{29,34}]hexatriaconta-1(34),2,4,6,8(33),9,11(32),12,14,16,18(31),19,21(30),22,24,26,28,35-octadecaene
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 |
|---|---|---|---|---|---|---|---|
| 2084 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix