TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.000 | 3.470 eV |
| ▸ | S2 | — | 0.016 | 3.713 eV |
| ▸ | S3 | — | 0.001 | 4.270 eV |
| ▸ | S4 | — | 1.001 | 4.377 eV |
| ▸ | S5 | — | 1.154 | 4.506 eV |
| ▸ | S6 | — | 0.176 | 4.535 eV |
| ▸ | S7 | — | 0.423 | 4.700 eV |
| ▸ | S8 | — | 0.226 | 4.736 eV |
| ▸ | S9 | — | 0.051 | 4.836 eV |
| ▸ | S10 | — | 0.013 | 4.969 eV |
| ▸ | S11 | — | 0.035 | 5.064 eV |
| ▸ | S12 | — | 0.025 | 5.118 eV |
| ▸ | S13 | — | 0.086 | 5.194 eV |
| ▸ | S14 | — | 0.061 | 5.265 eV |
| ▸ | S15 | — | 0.072 | 5.337 eV |
| ▸ | S16 | — | 0.048 | 5.457 eV |
| ▸ | S17 | — | 0.010 | 5.500 eV |
| ▸ | S18 | — | 0.202 | 5.637 eV |
| ▸ | S19 | — | 0.013 | 5.694 eV |
| ▸ | S20 | — | 0.009 | 5.729 eV |
| ▸ | S21 | — | 0.103 | 5.889 eV |
| ▸ | S22 | — | 0.005 | 5.971 eV |
| ▸ | S23 | — | 0.014 | 6.001 eV |
| ▸ | S24 | — | 0.014 | 6.028 eV |
| ▸ | S25 | — | 0.020 | 6.055 eV |
| ▸ | S26 | — | 0.212 | 6.167 eV |
| ▸ | S27 | — | 0.069 | 6.212 eV |
| ▸ | S28 | — | 0.052 | 6.256 eV |
| ▸ | S29 | — | 0.070 | 6.307 eV |
| ▸ | S30 | — | 0.018 | 6.373 eV |
| ▸ | S31 | — | 0.013 | 6.411 eV |
| ▸ | S32 | — | 1.014 | 6.472 eV |
| ▸ | S33 | — | 0.009 | 6.504 eV |
| ▸ | S34 | — | 0.009 | 6.596 eV |
| ▸ | S35 | — | 0.414 | 6.618 eV |
| ▸ | S36 | — | 0.003 | 6.673 eV |
| ▸ | S37 | — | 0.074 | 6.689 eV |
| ▸ | S38 | — | 0.078 | 6.711 eV |
| ▸ | S39 | — | 0.033 | 6.764 eV |
| ▸ | S40 | — | 0.026 | 6.768 eV |
| ▸ | S41 | — | 0.476 | 6.801 eV |
| ▸ | S42 | — | 0.036 | 6.823 eV |
| ▸ | S43 | — | 0.134 | 6.911 eV |
| ▸ | S44 | — | 0.115 | 6.932 eV |
| ▸ | S45 | — | 0.715 | 6.977 eV |
| ▸ | S46 | — | 0.207 | 6.987 eV |
| ▸ | S47 | — | 0.010 | 7.024 eV |
| ▸ | S48 | — | 0.010 | 7.030 eV |
| ▸ | S49 | — | 0.057 | 7.046 eV |
| ▸ | S50 | — | 0.017 | 7.072 eV |
| ▸ | S51 | — | 0.255 | 7.109 eV |
| ▸ | S52 | — | 0.160 | 7.125 eV |
| ▸ | S53 | — | 0.066 | 7.144 eV |
| ▸ | S54 | — | 0.031 | 7.163 eV |
| ▸ | S55 | — | 0.033 | 7.166 eV |
| ▸ | S56 | — | 0.003 | 7.181 eV |
| ▸ | S57 | — | 0.102 | 7.242 eV |
| ▸ | S58 | — | 0.050 | 7.256 eV |
| ▸ | S59 | — | 0.251 | 7.289 eV |
| ▸ | S60 | — | 0.061 | 7.330 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -33432.36
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 07:58:15
Added 2026-09-14 09:07:54
Legacy ID None
System
Full Name Nonacyclo[22.6.2.0^{2,11}.0^{3,8}.0^{12,29}.0^{15,28}.0^{18,27}.0^{21,26}.0^{25,30}]dotriaconta-1,3,5,7,9,11,13,15(28),16,18(27),19,21(26),22,24,29,31-hexadecaene
Short Name naphthocoronene
PubChem CID 21083026
Formula C32H16
Mass 400.5 u
Point Group C1
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 |
|---|---|---|---|---|---|---|---|
| 2059 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix