TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.123 | 3.058 eV |
| ▸ | S2 | A' | 0.005 | 3.682 eV |
| ▸ | S3 | A' | 0.164 | 4.381 eV |
| ▸ | S4 | A' | 0.032 | 4.531 eV |
| ▸ | S5 | A' | 2.499 | 4.956 eV |
| ▸ | S6 | A' | 1.511 | 5.040 eV |
| ▸ | S7 | A' | 0.001 | 5.379 eV |
| ▸ | S8 | A' | 0.180 | 5.532 eV |
| ▸ | S9 | A' | 0.055 | 5.575 eV |
| ▸ | S10 | A' | 0.077 | 5.706 eV |
| ▸ | S11 | A' | 0.195 | 5.852 eV |
| ▸ | S12 | A' | 0.176 | 6.082 eV |
| ▸ | S13 | A" | 0.000 | 6.191 eV |
| ▸ | S14 | A" | 0.000 | 6.219 eV |
| ▸ | S15 | A' | 0.020 | 6.281 eV |
| ▸ | S16 | A' | 0.023 | 6.464 eV |
| ▸ | S17 | A' | 0.015 | 6.495 eV |
| ▸ | S18 | A" | 0.000 | 6.503 eV |
| ▸ | S19 | A" | 0.000 | 6.544 eV |
| ▸ | S20 | A" | 0.000 | 6.557 eV |
| ▸ | S21 | A" | 0.000 | 6.588 eV |
| ▸ | S22 | A' | 0.075 | 6.607 eV |
| ▸ | S23 | A" | 0.000 | 6.696 eV |
| ▸ | S24 | A' | 0.024 | 6.783 eV |
| ▸ | S25 | A" | 0.000 | 6.823 eV |
| ▸ | S26 | A' | 0.003 | 6.876 eV |
| ▸ | S27 | A' | 0.278 | 6.975 eV |
| ▸ | S28 | A" | 0.000 | 7.100 eV |
| ▸ | S29 | A' | 0.000 | 7.124 eV |
| ▸ | S30 | A" | 0.000 | 7.150 eV |
| ▸ | S31 | A' | 0.003 | 7.228 eV |
| ▸ | S32 | A" | 0.000 | 7.292 eV |
| ▸ | S33 | A' | 0.065 | 7.389 eV |
| ▸ | S34 | A' | 0.003 | 7.414 eV |
| ▸ | S35 | A" | 0.000 | 7.464 eV |
| ▸ | S36 | A' | 0.012 | 7.476 eV |
| ▸ | S37 | A' | 0.027 | 7.522 eV |
| ▸ | S38 | A" | 0.000 | 7.552 eV |
| ▸ | S39 | A" | 0.001 | 7.599 eV |
| ▸ | S40 | A' | 0.119 | 7.638 eV |
| ▸ | S41 | A" | 0.000 | 7.646 eV |
| ▸ | S42 | A" | 0.000 | 7.680 eV |
| ▸ | S43 | A" | 0.001 | 7.706 eV |
| ▸ | S44 | A' | 0.048 | 7.785 eV |
| ▸ | S45 | A" | 0.001 | 7.851 eV |
| ▸ | S46 | A' | 0.020 | 7.858 eV |
| ▸ | S47 | A" | 0.000 | 7.862 eV |
| ▸ | S48 | A" | 0.007 | 7.956 eV |
| ▸ | S49 | A" | 0.001 | 7.973 eV |
| ▸ | S50 | A' | 0.006 | 7.985 eV |
| ▸ | S51 | A" | 0.000 | 8.096 eV |
| ▸ | S52 | A" | 0.010 | 8.105 eV |
| ▸ | S53 | A" | 0.003 | 8.139 eV |
| ▸ | S54 | A" | 0.000 | 8.154 eV |
| ▸ | S55 | A' | 0.014 | 8.155 eV |
| ▸ | S56 | A" | 0.002 | 8.176 eV |
| ▸ | S57 | A' | 0.073 | 8.198 eV |
| ▸ | S58 | A" | 0.002 | 8.213 eV |
| ▸ | S59 | A" | 0.002 | 8.231 eV |
| ▸ | S60 | A' | 0.017 | 8.243 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -21991.87
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 14:08:04
Added 2026-09-10 20:51:07
Legacy ID None
System
Full Name Pentacyclo[11.8.0.0^{3,11}.0^{5,9}.0^{15,20}]henicosa-1(21),2,4,6,9,11,13,15,17,19-decaene
Short Name CID59787207
PubChem CID 59787207
Formula C21H14
Mass 266.3 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 |
|---|---|---|---|---|---|---|---|
| 1544 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix