TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A1 | 0.001 | 3.364 eV |
| ▸ | S2 | B2 | 0.714 | 3.374 eV |
| ▸ | S3 | A1 | 0.008 | 3.726 eV |
| ▸ | S4 | B2 | 0.190 | 4.049 eV |
| ▸ | S5 | B2 | 1.461 | 4.079 eV |
| ▸ | S6 | A1 | 0.021 | 4.197 eV |
| ▸ | S7 | B2 | 0.000 | 4.612 eV |
| ▸ | S8 | A1 | 0.692 | 4.629 eV |
| ▸ | S9 | A1 | 0.000 | 4.724 eV |
| ▸ | S10 | B2 | 0.716 | 4.796 eV |
| ▸ | S11 | A1 | 0.173 | 4.840 eV |
| ▸ | S12 | B2 | 0.233 | 4.861 eV |
| ▸ | S13 | A1 | 0.104 | 4.987 eV |
| ▸ | S14 | B2 | 1.113 | 5.028 eV |
| ▸ | S15 | B2 | 0.014 | 5.078 eV |
| ▸ | S16 | A1 | 0.005 | 5.154 eV |
| ▸ | S17 | A1 | 0.000 | 5.414 eV |
| ▸ | S18 | B2 | 0.020 | 5.453 eV |
| ▸ | S19 | B2 | 0.704 | 5.472 eV |
| ▸ | S20 | A1 | 0.068 | 5.560 eV |
| ▸ | S21 | B2 | 0.192 | 5.692 eV |
| ▸ | S22 | B2 | 0.017 | 5.742 eV |
| ▸ | S23 | A1 | 0.055 | 5.760 eV |
| ▸ | S24 | A1 | 0.235 | 5.783 eV |
| ▸ | S25 | A1 | 0.876 | 5.830 eV |
| ▸ | S26 | B2 | 0.013 | 5.879 eV |
| ▸ | S27 | A1 | 0.298 | 6.035 eV |
| ▸ | S28 | A1 | 0.028 | 6.128 eV |
| ▸ | S29 | B2 | 0.274 | 6.157 eV |
| ▸ | S30 | B2 | 0.006 | 6.164 eV |
| ▸ | S31 | B2 | 0.062 | 6.205 eV |
| ▸ | S32 | A1 | 0.004 | 6.246 eV |
| ▸ | S33 | A1 | 0.051 | 6.299 eV |
| ▸ | S34 | B1 | 0.000 | 6.349 eV |
| ▸ | S35 | A1 | 0.065 | 6.363 eV |
| ▸ | S36 | B2 | 0.138 | 6.388 eV |
| ▸ | S37 | B2 | 0.001 | 6.419 eV |
| ▸ | S38 | A2 | 0.000 | 6.439 eV |
| ▸ | S39 | B1 | 0.000 | 6.472 eV |
| ▸ | S40 | B2 | 0.003 | 6.475 eV |
| ▸ | S41 | A2 | 0.000 | 6.491 eV |
| ▸ | S42 | A1 | 0.005 | 6.494 eV |
| ▸ | S43 | A1 | 0.069 | 6.554 eV |
| ▸ | S44 | A2 | 0.000 | 6.597 eV |
| ▸ | S45 | B2 | 0.588 | 6.611 eV |
| ▸ | S46 | B2 | 0.004 | 6.651 eV |
| ▸ | S47 | A1 | 0.075 | 6.659 eV |
| ▸ | S48 | B1 | 0.000 | 6.702 eV |
| ▸ | S49 | A2 | 0.000 | 6.712 eV |
| ▸ | S50 | B1 | 0.000 | 6.716 eV |
| ▸ | S51 | B2 | 0.003 | 6.787 eV |
| ▸ | S52 | A1 | 0.034 | 6.853 eV |
| ▸ | S53 | B2 | 0.002 | 6.874 eV |
| ▸ | S54 | B1 | 0.000 | 6.876 eV |
| ▸ | S55 | A1 | 0.116 | 6.897 eV |
| ▸ | S56 | B1 | 0.002 | 6.927 eV |
| ▸ | S57 | A2 | 0.000 | 6.957 eV |
| ▸ | S58 | A1 | 0.005 | 6.962 eV |
| ▸ | S59 | A2 | 0.000 | 6.983 eV |
| ▸ | S60 | B2 | 0.033 | 7.004 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -37644.16
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 12:56:22
Added 2026-09-14 08:58:16
Legacy ID None
System
Full Name Dibenzo[j,xyz]heptaphene
Short Name dibenzo(j,xyz)heptaphene
PubChem CID 9120
Formula C36H20
Mass 452.6 u
Point Group C2v
Orientation yz
Aliases nonacyclo[18.14.2.0^{2,11}.0^{4,9}.0^{13,35}.0^{14,19}.0^{22,31}.0^{24,29}.0^{32,36}]hexatriaconta-1(35),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32(36),33-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 |
|---|---|---|---|---|---|---|---|
| 2038 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix