TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.046 | 3.949 eV |
| ▸ | S2 | A' | 0.031 | 4.097 eV |
| ▸ | S3 | A' | 0.337 | 4.171 eV |
| ▸ | S4 | A' | 0.116 | 4.821 eV |
| ▸ | S5 | A' | 0.180 | 5.087 eV |
| ▸ | S6 | A' | 0.364 | 5.209 eV |
| ▸ | S7 | A' | 0.968 | 5.505 eV |
| ▸ | S8 | A' | 0.232 | 5.638 eV |
| ▸ | S9 | A' | 0.110 | 5.715 eV |
| ▸ | S10 | A' | 0.918 | 5.915 eV |
| ▸ | S11 | A' | 0.116 | 6.134 eV |
| ▸ | S12 | A' | 0.084 | 6.308 eV |
| ▸ | S13 | A' | 0.302 | 6.386 eV |
| ▸ | S14 | A' | 0.115 | 6.462 eV |
| ▸ | S15 | A" | 0.000 | 6.523 eV |
| ▸ | S16 | A' | 0.027 | 6.574 eV |
| ▸ | S17 | A' | 0.093 | 6.637 eV |
| ▸ | S18 | A" | 0.001 | 6.658 eV |
| ▸ | S19 | A' | 0.202 | 6.682 eV |
| ▸ | S20 | A' | 0.059 | 6.781 eV |
| ▸ | S21 | A' | 0.002 | 6.890 eV |
| ▸ | S22 | A" | 0.002 | 7.030 eV |
| ▸ | S23 | A' | 0.437 | 7.084 eV |
| ▸ | S24 | A" | 0.000 | 7.095 eV |
| ▸ | S25 | A' | 0.107 | 7.154 eV |
| ▸ | S26 | A" | 0.001 | 7.191 eV |
| ▸ | S27 | A" | 0.001 | 7.223 eV |
| ▸ | S28 | A" | 0.003 | 7.267 eV |
| ▸ | S29 | A' | 0.072 | 7.286 eV |
| ▸ | S30 | A" | 0.000 | 7.287 eV |
| ▸ | S31 | A" | 0.000 | 7.332 eV |
| ▸ | S32 | A' | 0.086 | 7.354 eV |
| ▸ | S33 | A" | 0.006 | 7.390 eV |
| ▸ | S34 | A" | 0.000 | 7.451 eV |
| ▸ | S35 | A' | 0.156 | 7.485 eV |
| ▸ | S36 | A" | 0.000 | 7.509 eV |
| ▸ | S37 | A" | 0.001 | 7.546 eV |
| ▸ | S38 | A' | 0.193 | 7.582 eV |
| ▸ | S39 | A" | 0.000 | 7.628 eV |
| ▸ | S40 | A' | 0.159 | 7.691 eV |
| ▸ | S41 | A" | 0.006 | 7.700 eV |
| ▸ | S42 | A" | 0.000 | 7.716 eV |
| ▸ | S43 | A" | 0.003 | 7.726 eV |
| ▸ | S44 | A" | 0.000 | 7.766 eV |
| ▸ | S45 | A' | 0.288 | 7.789 eV |
| ▸ | S46 | A' | 0.089 | 7.833 eV |
| ▸ | S47 | A" | 0.000 | 7.898 eV |
| ▸ | S48 | A" | 0.000 | 7.905 eV |
| ▸ | S49 | A" | 0.000 | 7.953 eV |
| ▸ | S50 | A" | 0.001 | 8.018 eV |
| ▸ | S51 | A" | 0.000 | 8.048 eV |
| ▸ | S52 | A" | 0.000 | 8.050 eV |
| ▸ | S53 | A" | 0.000 | 8.058 eV |
| ▸ | S54 | A' | 0.160 | 8.064 eV |
| ▸ | S55 | A" | 0.003 | 8.137 eV |
| ▸ | S56 | A' | 0.031 | 8.146 eV |
| ▸ | S57 | A' | 0.159 | 8.216 eV |
| ▸ | S58 | A' | 0.014 | 8.260 eV |
| ▸ | S59 | A" | 0.000 | 8.272 eV |
| ▸ | S60 | A" | 0.000 | 8.299 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -23062.20
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 15:55:55
Added 2026-09-10 19:34:27
Legacy ID None
System
Full Name 1,3-Dimethylbenzo[b]fluoranthene
Short Name 1,3-dimethylbenzo(b)fluoranthene
PubChem CID 13440492
Formula C22H16
Mass 280.4 u
Point Group Cs
Orientation xy
Aliases
1,3-Dimethylbenz[e]acephenanthrylene
Benz(e)acephenanthrylene, 1,3-dimethyl-
Benz[e]acephenanthrylene, 1,3-dimethyl-
BENZO(B)FLUORANTHENE, 1,3-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 |
|---|---|---|---|---|---|---|---|
| 1180 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix