TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.246 | 4.381 eV |
| ▸ | S2 | A' | 0.156 | 4.601 eV |
| ▸ | S3 | A' | 0.029 | 5.213 eV |
| ▸ | S4 | A' | 0.225 | 5.487 eV |
| ▸ | S5 | A' | 0.097 | 5.802 eV |
| ▸ | S6 | A' | 0.857 | 5.908 eV |
| ▸ | S7 | A' | 0.219 | 6.166 eV |
| ▸ | S8 | A' | 0.226 | 6.263 eV |
| ▸ | S9 | A' | 0.239 | 6.378 eV |
| ▸ | S10 | A' | 0.044 | 6.575 eV |
| ▸ | S11 | A' | 0.077 | 6.815 eV |
| ▸ | S12 | A' | 0.013 | 6.905 eV |
| ▸ | S13 | A" | 0.000 | 7.021 eV |
| ▸ | S14 | A" | 0.000 | 7.062 eV |
| ▸ | S15 | A' | 0.007 | 7.120 eV |
| ▸ | S16 | A" | 0.000 | 7.183 eV |
| ▸ | S17 | A' | 0.013 | 7.229 eV |
| ▸ | S18 | A' | 0.540 | 7.401 eV |
| ▸ | S19 | A" | 0.000 | 7.447 eV |
| ▸ | S20 | A" | 0.003 | 7.507 eV |
| ▸ | S21 | A" | 0.000 | 7.575 eV |
| ▸ | S22 | A' | 1.009 | 7.586 eV |
| ▸ | S23 | A' | 0.170 | 7.615 eV |
| ▸ | S24 | A" | 0.002 | 7.701 eV |
| ▸ | S25 | A" | 0.004 | 7.724 eV |
| ▸ | S26 | A' | 0.151 | 7.757 eV |
| ▸ | S27 | A" | 0.009 | 7.775 eV |
| ▸ | S28 | A' | 0.521 | 7.834 eV |
| ▸ | S29 | A' | 0.012 | 7.873 eV |
| ▸ | S30 | A" | 0.000 | 7.912 eV |
| ▸ | S31 | A" | 0.005 | 7.947 eV |
| ▸ | S32 | A" | 0.000 | 8.054 eV |
| ▸ | S33 | A" | 0.000 | 8.183 eV |
| ▸ | S34 | A" | 0.000 | 8.202 eV |
| ▸ | S35 | A" | 0.007 | 8.229 eV |
| ▸ | S36 | A' | 0.221 | 8.278 eV |
| ▸ | S37 | A" | 0.001 | 8.307 eV |
| ▸ | S38 | A" | 0.002 | 8.341 eV |
| ▸ | S39 | A" | 0.003 | 8.369 eV |
| ▸ | S40 | A" | 0.000 | 8.405 eV |
| ▸ | S41 | A" | 0.001 | 8.482 eV |
| ▸ | S42 | A' | 0.025 | 8.498 eV |
| ▸ | S43 | A" | 0.000 | 8.550 eV |
| ▸ | S44 | A' | 0.104 | 8.586 eV |
| ▸ | S45 | A" | 0.001 | 8.661 eV |
| ▸ | S46 | A' | 0.026 | 8.699 eV |
| ▸ | S47 | A" | 0.001 | 8.709 eV |
| ▸ | S48 | A' | 0.021 | 8.761 eV |
| ▸ | S49 | A" | 0.000 | 8.774 eV |
| ▸ | S50 | A" | 0.002 | 8.825 eV |
| ▸ | S51 | A" | 0.001 | 8.897 eV |
| ▸ | S52 | A" | 0.001 | 8.916 eV |
| ▸ | S53 | A' | 0.073 | 8.925 eV |
| ▸ | S54 | A" | 0.002 | 8.929 eV |
| ▸ | S55 | A" | 0.000 | 8.954 eV |
| ▸ | S56 | A' | 0.059 | 8.971 eV |
| ▸ | S57 | A" | 0.001 | 8.980 eV |
| ▸ | S58 | A" | 0.001 | 9.061 eV |
| ▸ | S59 | A" | 0.002 | 9.081 eV |
| ▸ | S60 | A" | 0.002 | 9.100 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -18789.74
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 09:46:40
Added 2026-09-10 20:59:05
Legacy ID None
System
Full Name Naphtho[2,1-b][1]benzofuran
Short Name benzo(b)naphtho(1,2-d)furan
PubChem CID 268932
Formula C16H10O
Mass 218.3 u
Point Group Cs
Orientation xy
Aliases
.gamma.-Brazan
Benzo[b]naphtho[1,2-d]furan
benzo[d]naphtho[2,1-b]furan
Naphtho[2,1-b]benzofuran
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 |
|---|---|---|---|---|---|---|---|
| 1580 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix