TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | B1 | 0.029 | 4.056 eV |
| ▸ | S2 | A1 | 0.000 | 4.075 eV |
| ▸ | S3 | B1 | 0.000 | 4.672 eV |
| ▸ | S4 | A1 | 0.291 | 4.762 eV |
| ▸ | S5 | B1 | 0.023 | 4.960 eV |
| ▸ | S6 | A1 | 1.696 | 5.067 eV |
| ▸ | S7 | B1 | 0.572 | 5.375 eV |
| ▸ | S8 | B1 | 0.025 | 5.646 eV |
| ▸ | S9 | A1 | 0.326 | 5.716 eV |
| ▸ | S10 | B1 | 0.117 | 5.796 eV |
| ▸ | S11 | B1 | 0.299 | 5.954 eV |
| ▸ | S12 | A1 | 0.108 | 5.969 eV |
| ▸ | S13 | B1 | 0.009 | 6.158 eV |
| ▸ | S14 | A1 | 0.132 | 6.159 eV |
| ▸ | S15 | A1 | 0.152 | 6.426 eV |
| ▸ | S16 | B1 | 0.015 | 6.586 eV |
| ▸ | S17 | A1 | 0.614 | 6.617 eV |
| ▸ | S18 | A1 | 0.122 | 6.693 eV |
| ▸ | S19 | B1 | 0.047 | 6.736 eV |
| ▸ | S20 | B2 | 0.000 | 6.754 eV |
| ▸ | S21 | B1 | 0.052 | 6.777 eV |
| ▸ | S22 | A1 | 0.231 | 6.800 eV |
| ▸ | S23 | B1 | 0.055 | 6.887 eV |
| ▸ | S24 | B2 | 0.001 | 6.920 eV |
| ▸ | S25 | A2 | 0.000 | 6.931 eV |
| ▸ | S26 | A2 | 0.000 | 6.940 eV |
| ▸ | S27 | A1 | 0.029 | 7.026 eV |
| ▸ | S28 | B1 | 0.630 | 7.080 eV |
| ▸ | S29 | A2 | 0.000 | 7.092 eV |
| ▸ | S30 | A1 | 0.012 | 7.174 eV |
| ▸ | S31 | A2 | 0.000 | 7.302 eV |
| ▸ | S32 | B1 | 0.099 | 7.324 eV |
| ▸ | S33 | A2 | 0.000 | 7.326 eV |
| ▸ | S34 | B2 | 0.003 | 7.328 eV |
| ▸ | S35 | B2 | 0.005 | 7.371 eV |
| ▸ | S36 | B2 | 0.000 | 7.401 eV |
| ▸ | S37 | B2 | 0.006 | 7.402 eV |
| ▸ | S38 | A1 | 0.024 | 7.461 eV |
| ▸ | S39 | A2 | 0.000 | 7.479 eV |
| ▸ | S40 | B1 | 0.016 | 7.513 eV |
| ▸ | S41 | A1 | 0.316 | 7.560 eV |
| ▸ | S42 | B2 | 0.000 | 7.577 eV |
| ▸ | S43 | A2 | 0.000 | 7.584 eV |
| ▸ | S44 | B1 | 0.007 | 7.612 eV |
| ▸ | S45 | B2 | 0.000 | 7.618 eV |
| ▸ | S46 | A1 | 0.010 | 7.648 eV |
| ▸ | S47 | A2 | 0.000 | 7.672 eV |
| ▸ | S48 | A2 | 0.000 | 7.704 eV |
| ▸ | S49 | A2 | 0.000 | 7.837 eV |
| ▸ | S50 | A2 | 0.000 | 7.839 eV |
| ▸ | S51 | B2 | 0.001 | 7.850 eV |
| ▸ | S52 | B1 | 0.005 | 7.899 eV |
| ▸ | S53 | A1 | 0.001 | 7.943 eV |
| ▸ | S54 | B2 | 0.000 | 7.992 eV |
| ▸ | S55 | A1 | 0.000 | 8.012 eV |
| ▸ | S56 | A2 | 0.000 | 8.028 eV |
| ▸ | S57 | B2 | 0.010 | 8.067 eV |
| ▸ | S58 | A2 | 0.000 | 8.073 eV |
| ▸ | S59 | B2 | 0.004 | 8.096 eV |
| ▸ | S60 | B2 | 0.002 | 8.120 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -24066.55
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 17:24:02
Added 2026-09-10 20:30:52
Legacy ID None
System
Full Name 4H-benzo[b]cyclopenta[jkl]triphenylene
Short Name CID11781261
PubChem CID 11781261
Formula C23H14
Mass 290.4 u
Point Group C2v
Orientation zx
Aliases hexacyclo[18.2.1.0^{5,22}.0^{6,15}.0^{8,13}.0^{16,21}]tricosa-1(22),2,4,6,8,10,12,14,16,18,20-undecaene
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 |
|---|---|---|---|---|---|---|---|
| 1469 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix