TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES
| ▸ | S1 | A' | 0.095 | 2.656 eV |
| ▸ | S2 | A' | 0.067 | 3.321 eV |
| ▸ | S3 | A' | 0.075 | 3.767 eV |
| ▸ | S4 | A' | 0.003 | 4.133 eV |
| ▸ | S5 | A' | 0.035 | 4.396 eV |
| ▸ | S6 | A' | 1.254 | 4.908 eV |
| ▸ | S7 | A' | 0.639 | 5.372 eV |
| ▸ | S8 | A' | 0.931 | 5.464 eV |
| ▸ | S9 | A' | 0.319 | 5.588 eV |
| ▸ | S10 | A' | 0.163 | 5.666 eV |
| ▸ | S11 | A' | 0.472 | 5.731 eV |
| ▸ | S12 | A" | 0.000 | 5.810 eV |
| ▸ | S13 | A" | 0.000 | 5.908 eV |
| ▸ | S14 | A' | 0.303 | 6.056 eV |
| ▸ | S15 | A' | 0.030 | 6.128 eV |
| ▸ | S16 | A' | 0.010 | 6.216 eV |
| ▸ | S17 | A" | 0.000 | 6.329 eV |
| ▸ | S18 | A' | 0.025 | 6.373 eV |
| ▸ | S19 | A" | 0.000 | 6.475 eV |
| ▸ | S20 | A' | 0.130 | 6.568 eV |
| ▸ | S21 | A" | 0.000 | 6.577 eV |
| ▸ | S22 | A' | 0.121 | 6.652 eV |
| ▸ | S23 | A" | 0.000 | 6.768 eV |
| ▸ | S24 | A' | 0.164 | 6.863 eV |
| ▸ | S25 | A" | 0.000 | 6.879 eV |
| ▸ | S26 | A' | 0.030 | 6.929 eV |
| ▸ | S27 | A" | 0.000 | 7.020 eV |
| ▸ | S28 | A" | 0.001 | 7.084 eV |
| ▸ | S29 | A' | 0.078 | 7.113 eV |
| ▸ | S30 | A' | 0.050 | 7.231 eV |
| ▸ | S31 | A" | 0.003 | 7.321 eV |
| ▸ | S32 | A' | 0.104 | 7.386 eV |
| ▸ | S33 | A' | 0.370 | 7.405 eV |
| ▸ | S34 | A" | 0.000 | 7.442 eV |
| ▸ | S35 | A" | 0.003 | 7.457 eV |
| ▸ | S36 | A" | 0.003 | 7.603 eV |
| ▸ | S37 | A' | 0.024 | 7.607 eV |
| ▸ | S38 | A' | 0.044 | 7.650 eV |
| ▸ | S39 | A" | 0.000 | 7.672 eV |
| ▸ | S40 | A' | 0.184 | 7.689 eV |
| ▸ | S41 | A" | 0.000 | 7.695 eV |
| ▸ | S42 | A" | 0.001 | 7.741 eV |
| ▸ | S43 | A' | 0.096 | 7.749 eV |
| ▸ | S44 | A" | 0.000 | 7.795 eV |
| ▸ | S45 | A' | 0.114 | 7.826 eV |
| ▸ | S46 | A" | 0.003 | 7.876 eV |
| ▸ | S47 | A' | 0.057 | 7.911 eV |
| ▸ | S48 | A" | 0.000 | 7.949 eV |
| ▸ | S49 | A' | 0.104 | 7.967 eV |
| ▸ | S50 | A" | 0.000 | 7.995 eV |
| ▸ | S51 | A" | 0.001 | 8.000 eV |
| ▸ | S52 | A" | 0.006 | 8.027 eV |
| ▸ | S53 | A" | 0.000 | 8.056 eV |
| ▸ | S54 | A' | 0.029 | 8.078 eV |
| ▸ | S55 | A" | 0.000 | 8.109 eV |
| ▸ | S56 | A" | 0.001 | 8.148 eV |
| ▸ | S57 | A" | 0.007 | 8.172 eV |
| ▸ | S58 | A" | 0.001 | 8.201 eV |
| ▸ | S59 | A" | 0.003 | 8.219 eV |
| ▸ | S60 | A' | 0.064 | 8.223 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -20922.21
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2025-11-21 09:33:24
Added 2026-09-10 21:10:20
Legacy ID None
System
Full Name Pentacyclo[11.6.1.02,11.04,9.017,20]icosa-1(20),2,4,6,8,10,12,14,16,18-decaene
Short Name cyclopenta(de)naphthacene
Formula C20H12
Mass 252.3 u
Point Group Cs
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 |
|---|---|---|---|---|---|---|---|
| 1631 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix