TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.014 | 3.907 eV |
| ▸ | S2 | A' | 0.299 | 4.128 eV |
| ▸ | S3 | A' | 0.033 | 4.192 eV |
| ▸ | S4 | A' | 0.338 | 4.729 eV |
| ▸ | S5 | A' | 0.208 | 5.077 eV |
| ▸ | S6 | A' | 0.347 | 5.211 eV |
| ▸ | S7 | A' | 0.785 | 5.483 eV |
| ▸ | S8 | A' | 0.181 | 5.650 eV |
| ▸ | S9 | A' | 0.316 | 5.727 eV |
| ▸ | S10 | A' | 0.833 | 5.932 eV |
| ▸ | S11 | A' | 0.069 | 6.175 eV |
| ▸ | S12 | A' | 0.127 | 6.236 eV |
| ▸ | S13 | A' | 0.036 | 6.416 eV |
| ▸ | S14 | A' | 0.388 | 6.473 eV |
| ▸ | S15 | A" | 0.000 | 6.535 eV |
| ▸ | S16 | A' | 0.077 | 6.578 eV |
| ▸ | S17 | A' | 0.046 | 6.617 eV |
| ▸ | S18 | A' | 0.251 | 6.679 eV |
| ▸ | S19 | A" | 0.000 | 6.717 eV |
| ▸ | S20 | A' | 0.008 | 6.794 eV |
| ▸ | S21 | A' | 0.311 | 6.869 eV |
| ▸ | S22 | A" | 0.004 | 6.920 eV |
| ▸ | S23 | A' | 0.470 | 7.088 eV |
| ▸ | S24 | A" | 0.000 | 7.095 eV |
| ▸ | S25 | A" | 0.001 | 7.166 eV |
| ▸ | S26 | A" | 0.001 | 7.215 eV |
| ▸ | S27 | A" | 0.000 | 7.238 eV |
| ▸ | S28 | A" | 0.001 | 7.293 eV |
| ▸ | S29 | A' | 0.080 | 7.316 eV |
| ▸ | S30 | A" | 0.002 | 7.349 eV |
| ▸ | S31 | A" | 0.000 | 7.372 eV |
| ▸ | S32 | A' | 0.071 | 7.386 eV |
| ▸ | S33 | A' | 0.030 | 7.409 eV |
| ▸ | S34 | A" | 0.000 | 7.481 eV |
| ▸ | S35 | A' | 0.121 | 7.494 eV |
| ▸ | S36 | A" | 0.002 | 7.551 eV |
| ▸ | S37 | A" | 0.004 | 7.617 eV |
| ▸ | S38 | A' | 0.132 | 7.634 eV |
| ▸ | S39 | A" | 0.000 | 7.667 eV |
| ▸ | S40 | A" | 0.002 | 7.694 eV |
| ▸ | S41 | A" | 0.002 | 7.707 eV |
| ▸ | S42 | A' | 0.161 | 7.734 eV |
| ▸ | S43 | A" | 0.001 | 7.753 eV |
| ▸ | S44 | A" | 0.000 | 7.770 eV |
| ▸ | S45 | A' | 0.026 | 7.827 eV |
| ▸ | S46 | A' | 0.173 | 7.902 eV |
| ▸ | S47 | A" | 0.000 | 7.903 eV |
| ▸ | S48 | A" | 0.001 | 7.946 eV |
| ▸ | S49 | A' | 0.166 | 8.036 eV |
| ▸ | S50 | A" | 0.000 | 8.060 eV |
| ▸ | S51 | A" | 0.001 | 8.069 eV |
| ▸ | S52 | A" | 0.000 | 8.107 eV |
| ▸ | S53 | A' | 0.273 | 8.148 eV |
| ▸ | S54 | A" | 0.000 | 8.211 eV |
| ▸ | S55 | A' | 0.010 | 8.244 eV |
| ▸ | S56 | A" | 0.001 | 8.254 eV |
| ▸ | S57 | A" | 0.000 | 8.278 eV |
| ▸ | S58 | A' | 0.059 | 8.284 eV |
| ▸ | S59 | A" | 0.006 | 8.291 eV |
| ▸ | S60 | A" | 0.001 | 8.304 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -23062.36
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 16:03:58
Added 2026-09-10 20:09:14
Legacy ID None
System
Full Name 5,6-Dimethylbenzo[b]fluoranthene
Short Name 5,6-dimethylbenzo(b)fluoranthene
PubChem CID 13440497
Formula C22H16
Mass 280.4 u
Point Group Cs
Orientation yx
Aliases
BENZ(E)ACEPHENANTHRYLENE, 5,6-DIMETHYL-
BENZO(B)FLUORANTHENE, 5,6-DIMETHYL-
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 |
|---|---|---|---|---|---|---|---|
| 1374 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix