TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | B2 | 0.010 | 3.673 eV |
| ▸ | S2 | B3 | 0.004 | 3.898 eV |
| ▸ | S3 | B2 | 1.636 | 4.359 eV |
| ▸ | S4 | A | 0.000 | 4.448 eV |
| ▸ | S5 | B3 | 0.573 | 4.498 eV |
| ▸ | S6 | B2 | 0.016 | 4.660 eV |
| ▸ | S7 | B1 | 0.000 | 4.671 eV |
| ▸ | S8 | B1 | 0.041 | 4.719 eV |
| ▸ | S9 | B3 | 0.034 | 4.731 eV |
| ▸ | S10 | A | 0.000 | 4.928 eV |
| ▸ | S11 | B1 | 0.134 | 5.098 eV |
| ▸ | S12 | B3 | 0.391 | 5.104 eV |
| ▸ | S13 | B2 | 0.000 | 5.177 eV |
| ▸ | S14 | A | 0.000 | 5.191 eV |
| ▸ | S15 | B1 | 0.046 | 5.230 eV |
| ▸ | S16 | B2 | 0.117 | 5.265 eV |
| ▸ | S17 | A | 0.000 | 5.411 eV |
| ▸ | S18 | B1 | 0.040 | 5.444 eV |
| ▸ | S19 | B3 | 0.002 | 5.523 eV |
| ▸ | S20 | B3 | 0.171 | 5.591 eV |
| ▸ | S21 | B1 | 0.001 | 5.606 eV |
| ▸ | S22 | B2 | 0.092 | 5.641 eV |
| ▸ | S23 | B1 | 0.053 | 5.656 eV |
| ▸ | S24 | A | 0.000 | 5.709 eV |
| ▸ | S25 | B3 | 0.029 | 5.733 eV |
| ▸ | S26 | A | 0.000 | 5.776 eV |
| ▸ | S27 | B2 | 0.063 | 5.805 eV |
| ▸ | S28 | B3 | 0.268 | 5.854 eV |
| ▸ | S29 | B1 | 0.253 | 5.893 eV |
| ▸ | S30 | B2 | 0.007 | 5.900 eV |
| ▸ | S31 | A | 0.000 | 5.948 eV |
| ▸ | S32 | B1 | 0.069 | 5.984 eV |
| ▸ | S33 | A | 0.000 | 6.021 eV |
| ▸ | S34 | B3 | 0.000 | 6.053 eV |
| ▸ | S35 | B1 | 0.089 | 6.058 eV |
| ▸ | S36 | B2 | 0.004 | 6.061 eV |
| ▸ | S37 | B1 | 0.092 | 6.096 eV |
| ▸ | S38 | B2 | 0.242 | 6.104 eV |
| ▸ | S39 | A | 0.000 | 6.107 eV |
| ▸ | S40 | B3 | 0.015 | 6.143 eV |
| ▸ | S41 | B1 | 0.006 | 6.233 eV |
| ▸ | S42 | A | 0.000 | 6.239 eV |
| ▸ | S43 | B2 | 0.015 | 6.279 eV |
| ▸ | S44 | A | 0.000 | 6.285 eV |
| ▸ | S45 | B3 | 0.027 | 6.310 eV |
| ▸ | S46 | A | 0.000 | 6.366 eV |
| ▸ | S47 | B1 | 0.000 | 6.377 eV |
| ▸ | S48 | B2 | 0.243 | 6.421 eV |
| ▸ | S49 | B3 | 0.099 | 6.430 eV |
| ▸ | S50 | B3 | 0.167 | 6.476 eV |
| ▸ | S51 | B2 | 0.105 | 6.479 eV |
| ▸ | S52 | B1 | 0.037 | 6.545 eV |
| ▸ | S53 | B3 | 0.030 | 6.550 eV |
| ▸ | S54 | A | 0.000 | 6.569 eV |
| ▸ | S55 | A | 0.000 | 6.587 eV |
| ▸ | S56 | B3 | 0.372 | 6.618 eV |
| ▸ | S57 | B1 | 0.102 | 6.622 eV |
| ▸ | S58 | B2 | 0.225 | 6.659 eV |
| ▸ | S59 | A | 0.000 | 6.698 eV |
| ▸ | S60 | B2 | 0.001 | 6.723 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -43961.46
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 20:54:43
Added 2026-09-15 07:55:43
Legacy ID None
System
Full Name 2,17-Diphenylheptacyclo[16.12.0.0^{3,16}.0^{4,9}.0^{10,15}.0^{19,24}.0^{25,30}]triaconta-1(18),2,4,6,8,10,12,14,16,19,21,23,25,27,29-pentadecaene
Short Name CID11432551
PubChem CID 11432551
Formula C42H26
Mass 530.7 u
Point Group D2
Orientation xy
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 |
|---|---|---|---|---|---|---|---|
| 2135 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix