TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.082 | 4.254 eV |
| ▸ | S2 | A' | 0.243 | 4.472 eV |
| ▸ | S3 | A' | 0.094 | 5.122 eV |
| ▸ | S4 | A' | 1.287 | 5.536 eV |
| ▸ | S5 | A' | 0.060 | 5.780 eV |
| ▸ | S6 | A' | 0.249 | 6.046 eV |
| ▸ | S7 | A' | 0.645 | 6.100 eV |
| ▸ | S8 | A' | 0.023 | 6.282 eV |
| ▸ | S9 | A' | 0.408 | 6.451 eV |
| ▸ | S10 | A' | 0.622 | 6.560 eV |
| ▸ | S11 | A' | 0.002 | 6.654 eV |
| ▸ | S12 | A' | 0.027 | 6.896 eV |
| ▸ | S13 | A' | 0.003 | 6.930 eV |
| ▸ | S14 | A" | 0.000 | 6.985 eV |
| ▸ | S15 | A" | 0.000 | 7.005 eV |
| ▸ | S16 | A" | 0.000 | 7.108 eV |
| ▸ | S17 | A' | 0.057 | 7.214 eV |
| ▸ | S18 | A" | 0.002 | 7.350 eV |
| ▸ | S19 | A" | 0.003 | 7.369 eV |
| ▸ | S20 | A' | 0.017 | 7.426 eV |
| ▸ | S21 | A" | 0.003 | 7.543 eV |
| ▸ | S22 | A' | 0.044 | 7.591 eV |
| ▸ | S23 | A' | 0.036 | 7.627 eV |
| ▸ | S24 | A" | 0.003 | 7.670 eV |
| ▸ | S25 | A" | 0.001 | 7.679 eV |
| ▸ | S26 | A" | 0.004 | 7.742 eV |
| ▸ | S27 | A' | 0.061 | 7.761 eV |
| ▸ | S28 | A" | 0.000 | 7.797 eV |
| ▸ | S29 | A" | 0.000 | 7.867 eV |
| ▸ | S30 | A" | 0.003 | 7.975 eV |
| ▸ | S31 | A" | 0.000 | 8.051 eV |
| ▸ | S32 | A' | 0.025 | 8.070 eV |
| ▸ | S33 | A" | 0.004 | 8.118 eV |
| ▸ | S34 | A' | 0.420 | 8.156 eV |
| ▸ | S35 | A" | 0.001 | 8.214 eV |
| ▸ | S36 | A" | 0.000 | 8.260 eV |
| ▸ | S37 | A' | 0.160 | 8.274 eV |
| ▸ | S38 | A" | 0.007 | 8.306 eV |
| ▸ | S39 | A" | 0.003 | 8.354 eV |
| ▸ | S40 | A" | 0.001 | 8.414 eV |
| ▸ | S41 | A" | 0.005 | 8.448 eV |
| ▸ | S42 | A" | 0.001 | 8.506 eV |
| ▸ | S43 | A' | 0.053 | 8.515 eV |
| ▸ | S44 | A" | 0.001 | 8.557 eV |
| ▸ | S45 | A' | 0.214 | 8.592 eV |
| ▸ | S46 | A" | 0.001 | 8.595 eV |
| ▸ | S47 | A' | 0.273 | 8.698 eV |
| ▸ | S48 | A" | 0.000 | 8.720 eV |
| ▸ | S49 | A" | 0.001 | 8.799 eV |
| ▸ | S50 | A" | 0.001 | 8.822 eV |
| ▸ | S51 | A' | 0.242 | 8.834 eV |
| ▸ | S52 | A" | 0.004 | 8.948 eV |
| ▸ | S53 | A" | 0.000 | 8.959 eV |
| ▸ | S54 | A" | 0.001 | 8.968 eV |
| ▸ | S55 | A' | 0.111 | 8.980 eV |
| ▸ | S56 | A" | 0.000 | 8.991 eV |
| ▸ | S57 | A" | 0.001 | 9.025 eV |
| ▸ | S58 | A" | 0.000 | 9.045 eV |
| ▸ | S59 | A' | 0.028 | 9.069 eV |
| ▸ | S60 | A" | 0.002 | 9.087 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -18789.70
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 09:51:47
Added 2026-09-10 20:59:14
Legacy ID None
System
Full Name Naphtho[2,3-b][1]benzofuran
Short Name benzo(b)naphtho(2,3-d)furan
PubChem CID 71072
Formula C16H10O
Mass 218.3 u
Point Group Cs
Orientation xy
Aliases
.BETA.-BRAZAN
Benzo[b]naphtho[2,3-d]furan
BETA-BRAZAN
Brasan
naphtho[2,3-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 |
|---|---|---|---|---|---|---|---|
| 1581 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix