TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | B | 0.001 | 3.322 eV |
| ▸ | S2 | A | 0.009 | 3.480 eV |
| ▸ | S3 | B | 0.582 | 3.995 eV |
| ▸ | S4 | A | 0.787 | 4.037 eV |
| ▸ | S5 | B | 0.517 | 4.120 eV |
| ▸ | S6 | A | 0.054 | 4.193 eV |
| ▸ | S7 | B | 0.099 | 4.503 eV |
| ▸ | S8 | A | 0.016 | 4.548 eV |
| ▸ | S9 | A | 0.189 | 4.653 eV |
| ▸ | S10 | B | 0.789 | 4.669 eV |
| ▸ | S11 | A | 0.147 | 4.860 eV |
| ▸ | S12 | B | 0.066 | 4.866 eV |
| ▸ | S13 | B | 0.238 | 4.915 eV |
| ▸ | S14 | B | 0.034 | 5.019 eV |
| ▸ | S15 | A | 0.019 | 5.083 eV |
| ▸ | S16 | B | 0.193 | 5.135 eV |
| ▸ | S17 | A | 0.086 | 5.136 eV |
| ▸ | S18 | B | 0.052 | 5.232 eV |
| ▸ | S19 | A | 0.017 | 5.303 eV |
| ▸ | S20 | A | 0.089 | 5.343 eV |
| ▸ | S21 | B | 0.046 | 5.348 eV |
| ▸ | S22 | B | 0.130 | 5.369 eV |
| ▸ | S23 | A | 0.036 | 5.411 eV |
| ▸ | S24 | B | 0.062 | 5.469 eV |
| ▸ | S25 | A | 0.018 | 5.479 eV |
| ▸ | S26 | B | 0.053 | 5.532 eV |
| ▸ | S27 | A | 0.139 | 5.625 eV |
| ▸ | S28 | A | 0.006 | 5.696 eV |
| ▸ | S29 | A | 0.026 | 5.748 eV |
| ▸ | S30 | A | 0.013 | 5.804 eV |
| ▸ | S31 | B | 0.057 | 5.809 eV |
| ▸ | S32 | A | 0.054 | 5.838 eV |
| ▸ | S33 | B | 1.056 | 5.852 eV |
| ▸ | S34 | B | 0.016 | 5.926 eV |
| ▸ | S35 | A | 0.087 | 6.040 eV |
| ▸ | S36 | A | 0.279 | 6.065 eV |
| ▸ | S37 | B | 0.021 | 6.066 eV |
| ▸ | S38 | B | 0.266 | 6.087 eV |
| ▸ | S39 | A | 0.038 | 6.178 eV |
| ▸ | S40 | B | 0.009 | 6.284 eV |
| ▸ | S41 | B | 0.022 | 6.321 eV |
| ▸ | S42 | A | 0.010 | 6.445 eV |
| ▸ | S43 | B | 0.043 | 6.446 eV |
| ▸ | S44 | B | 0.112 | 6.468 eV |
| ▸ | S45 | A | 0.000 | 6.480 eV |
| ▸ | S46 | A | 0.001 | 6.496 eV |
| ▸ | S47 | B | 0.012 | 6.522 eV |
| ▸ | S48 | A | 0.003 | 6.553 eV |
| ▸ | S49 | B | 0.005 | 6.556 eV |
| ▸ | S50 | A | 0.000 | 6.581 eV |
| ▸ | S51 | B | 0.014 | 6.598 eV |
| ▸ | S52 | A | 0.042 | 6.645 eV |
| ▸ | S53 | B | 0.109 | 6.646 eV |
| ▸ | S54 | B | 0.003 | 6.711 eV |
| ▸ | S55 | A | 0.452 | 6.716 eV |
| ▸ | S56 | A | 0.016 | 6.732 eV |
| ▸ | S57 | B | 0.015 | 6.752 eV |
| ▸ | S58 | B | 0.691 | 6.785 eV |
| ▸ | S59 | A | 0.244 | 6.809 eV |
| ▸ | S60 | B | 0.011 | 6.820 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -41792.02
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 18:10:34
Added 2026-09-15 11:40:15
Legacy ID None
System
Full Name Undecacyclo[30.6.2.0^{2,7}.0^{8,37}.0^{9,14}.0^{15,36}.0^{16,21}.0^{22,35}.0^{23,28}.0^{29,34}.0^{33,38}]tetraconta-1(38),2,4,6,8(37),9,11,13,15(36),16,18,20,22(35),23,25,27,29(34),30,32,39-icosaene
Short Name tetrabenzocoronene
PubChem CID 23156921
Formula C40H20
Mass 500.6 u
Point Group C2
Orientation yz
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 |
|---|---|---|---|---|---|---|---|
| 2373 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix