TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES
| ▸ | S1 | B1 | 0.009 | 1.940 eV |
| ▸ | S2 | A1 | 0.249 | 3.056 eV |
| ▸ | S3 | B1 | 0.081 | 4.177 eV |
| ▸ | S4 | B1 | 0.008 | 4.286 eV |
| ▸ | S5 | A1 | 1.482 | 4.417 eV |
| ▸ | S6 | A1 | 0.884 | 4.694 eV |
| ▸ | S7 | B1 | 0.050 | 4.714 eV |
| ▸ | S8 | A1 | 0.295 | 4.958 eV |
| ▸ | S9 | B1 | 0.004 | 5.010 eV |
| ▸ | S10 | B1 | 0.121 | 5.256 eV |
| ▸ | S11 | A1 | 0.151 | 5.326 eV |
| ▸ | S12 | A2 | 0.000 | 5.825 eV |
| ▸ | S13 | B1 | 0.058 | 5.859 eV |
| ▸ | S14 | A1 | 0.058 | 6.072 eV |
| ▸ | S15 | B2 | 0.001 | 6.141 eV |
| ▸ | S16 | B2 | 0.001 | 6.169 eV |
| ▸ | S17 | A1 | 0.202 | 6.207 eV |
| ▸ | S18 | B1 | 0.054 | 6.221 eV |
| ▸ | S19 | A2 | 0.000 | 6.293 eV |
| ▸ | S20 | A2 | 0.000 | 6.341 eV |
| ▸ | S21 | B1 | 0.002 | 6.417 eV |
| ▸ | S22 | B2 | 0.000 | 6.532 eV |
| ▸ | S23 | A1 | 0.004 | 6.549 eV |
| ▸ | S24 | A2 | 0.000 | 6.676 eV |
| ▸ | S25 | A1 | 0.214 | 6.714 eV |
| ▸ | S26 | B1 | 0.058 | 6.722 eV |
| ▸ | S27 | A2 | 0.000 | 6.738 eV |
| ▸ | S28 | B2 | 0.000 | 6.795 eV |
| ▸ | S29 | B2 | 0.000 | 6.845 eV |
| ▸ | S30 | A1 | 0.933 | 6.877 eV |
| ▸ | S31 | A2 | 0.000 | 6.912 eV |
| ▸ | S32 | A2 | 0.000 | 7.103 eV |
| ▸ | S33 | A2 | 0.000 | 7.113 eV |
| ▸ | S34 | A1 | 0.055 | 7.170 eV |
| ▸ | S35 | B2 | 0.000 | 7.242 eV |
| ▸ | S36 | B1 | 0.349 | 7.294 eV |
| ▸ | S37 | A2 | 0.000 | 7.299 eV |
| ▸ | S38 | A1 | 0.002 | 7.338 eV |
| ▸ | S39 | B1 | 1.050 | 7.362 eV |
| ▸ | S40 | B2 | 0.000 | 7.366 eV |
| ▸ | S41 | B2 | 0.000 | 7.471 eV |
| ▸ | S42 | A1 | 0.461 | 7.530 eV |
| ▸ | S43 | B1 | 0.004 | 7.545 eV |
| ▸ | S44 | B2 | 0.003 | 7.597 eV |
| ▸ | S45 | A2 | 0.000 | 7.661 eV |
| ▸ | S46 | A2 | 0.000 | 7.669 eV |
| ▸ | S47 | B1 | 0.002 | 7.731 eV |
| ▸ | S48 | B2 | 0.003 | 7.744 eV |
| ▸ | S49 | A1 | 0.003 | 7.760 eV |
| ▸ | S50 | A2 | 0.000 | 7.795 eV |
| ▸ | S51 | B2 | 0.001 | 7.937 eV |
| ▸ | S52 | A2 | 0.000 | 7.938 eV |
| ▸ | S53 | A1 | 0.260 | 7.958 eV |
| ▸ | S54 | A2 | 0.000 | 7.997 eV |
| ▸ | S55 | B2 | 0.016 | 8.002 eV |
| ▸ | S56 | A2 | 0.000 | 8.042 eV |
| ▸ | S57 | B1 | 0.238 | 8.104 eV |
| ▸ | S58 | B2 | 0.000 | 8.126 eV |
| ▸ | S59 | B1 | 0.067 | 8.193 eV |
| ▸ | S60 | A2 | 0.000 | 8.195 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -20921.99
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2025-11-21 09:33:24
Added 2026-09-10 20:56:07
Legacy ID None
System
Full Name Pentacyclo[10.6.2.02,8.09,19.016,20]icosa-1,3,5,7,9(19),10,12(20),13,15,17-decaene
Short Name azuleno(1,2,3-cd)phenolene
Formula C20H12
Mass 252.3 u
Point Group C2v
Orientation zx
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 |
|---|---|---|---|---|---|---|---|
| 1565 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix