TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | B1 | 0.011 | 2.804 eV |
| ▸ | S2 | A1 | 0.102 | 2.860 eV |
| ▸ | S3 | A1 | 0.018 | 3.018 eV |
| ▸ | S4 | B1 | 2.809 | 3.426 eV |
| ▸ | S5 | B1 | 0.014 | 3.666 eV |
| ▸ | S6 | B1 | 0.002 | 4.013 eV |
| ▸ | S7 | A1 | 0.007 | 4.059 eV |
| ▸ | S8 | A1 | 0.000 | 4.077 eV |
| ▸ | S9 | A1 | 0.002 | 4.240 eV |
| ▸ | S10 | B1 | 0.056 | 4.245 eV |
| ▸ | S11 | B1 | 3.337 | 4.540 eV |
| ▸ | S12 | A1 | 0.001 | 4.601 eV |
| ▸ | S13 | B1 | 0.318 | 4.894 eV |
| ▸ | S14 | A1 | 0.007 | 4.961 eV |
| ▸ | S15 | B1 | 0.054 | 5.049 eV |
| ▸ | S16 | A1 | 0.001 | 5.073 eV |
| ▸ | S17 | A1 | 0.837 | 5.155 eV |
| ▸ | S18 | B1 | 0.058 | 5.167 eV |
| ▸ | S19 | B1 | 0.046 | 5.233 eV |
| ▸ | S20 | B1 | 0.698 | 5.359 eV |
| ▸ | S21 | A1 | 0.213 | 5.371 eV |
| ▸ | S22 | B1 | 0.000 | 5.520 eV |
| ▸ | S23 | A1 | 0.000 | 5.521 eV |
| ▸ | S24 | A1 | 0.432 | 5.546 eV |
| ▸ | S25 | A1 | 0.595 | 5.597 eV |
| ▸ | S26 | B1 | 0.021 | 5.617 eV |
| ▸ | S27 | B1 | 0.046 | 5.730 eV |
| ▸ | S28 | A1 | 0.280 | 5.747 eV |
| ▸ | S29 | B1 | 0.006 | 5.942 eV |
| ▸ | S30 | A1 | 0.005 | 5.958 eV |
| ▸ | S31 | A2 | 0.000 | 6.055 eV |
| ▸ | S32 | A1 | 0.037 | 6.087 eV |
| ▸ | S33 | A2 | 0.000 | 6.100 eV |
| ▸ | S34 | B2 | 0.000 | 6.108 eV |
| ▸ | S35 | A1 | 0.016 | 6.137 eV |
| ▸ | S36 | B2 | 0.000 | 6.160 eV |
| ▸ | S37 | B1 | 0.001 | 6.187 eV |
| ▸ | S38 | B1 | 0.013 | 6.238 eV |
| ▸ | S39 | B1 | 0.028 | 6.295 eV |
| ▸ | S40 | A1 | 0.001 | 6.316 eV |
| ▸ | S41 | B1 | 0.002 | 6.352 eV |
| ▸ | S42 | A2 | 0.000 | 6.373 eV |
| ▸ | S43 | A1 | 0.099 | 6.382 eV |
| ▸ | S44 | B1 | 0.067 | 6.397 eV |
| ▸ | S45 | B2 | 0.000 | 6.403 eV |
| ▸ | S46 | A2 | 0.000 | 6.417 eV |
| ▸ | S47 | B2 | 0.000 | 6.456 eV |
| ▸ | S48 | A1 | 0.029 | 6.466 eV |
| ▸ | S49 | B2 | 0.000 | 6.484 eV |
| ▸ | S50 | A2 | 0.000 | 6.488 eV |
| ▸ | S51 | B2 | 0.000 | 6.529 eV |
| ▸ | S52 | A2 | 0.000 | 6.545 eV |
| ▸ | S53 | A1 | 0.000 | 6.555 eV |
| ▸ | S54 | B1 | 0.000 | 6.576 eV |
| ▸ | S55 | B1 | 0.005 | 6.617 eV |
| ▸ | S56 | A1 | 0.045 | 6.644 eV |
| ▸ | S57 | B2 | 0.000 | 6.658 eV |
| ▸ | S58 | A2 | 0.000 | 6.672 eV |
| ▸ | S59 | B1 | 0.029 | 6.708 eV |
| ▸ | S60 | B1 | 0.167 | 6.724 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -39749.54
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 15:40:58
Added 2026-09-15 11:35:17
Legacy ID None
System
Full Name Nonacyclo[20.16.0.0^{2,19}.0^{4,17}.0^{6,15}.0^{8,13}.0^{24,37}.0^{26,35}.0^{28,33}]octatriaconta-1(38),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36-nonadecaene
Short Name nonaphene
PubChem CID 6857588
Formula C38H22
Mass 478.6 u
Point Group C2v
Orientation xz
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 |
|---|---|---|---|---|---|---|---|
| 2367 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix