TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.014 | 3.981 eV |
| ▸ | S2 | A' | 0.315 | 4.079 eV |
| ▸ | S3 | A' | 0.073 | 4.168 eV |
| ▸ | S4 | A' | 0.160 | 4.755 eV |
| ▸ | S5 | A' | 0.226 | 5.062 eV |
| ▸ | S6 | A' | 0.364 | 5.219 eV |
| ▸ | S7 | A' | 0.555 | 5.463 eV |
| ▸ | S8 | A' | 0.064 | 5.593 eV |
| ▸ | S9 | A' | 0.510 | 5.739 eV |
| ▸ | S10 | A' | 0.743 | 5.981 eV |
| ▸ | S11 | A' | 0.170 | 6.182 eV |
| ▸ | S12 | A' | 0.083 | 6.281 eV |
| ▸ | S13 | A' | 0.278 | 6.406 eV |
| ▸ | S14 | A" | 0.000 | 6.440 eV |
| ▸ | S15 | A' | 0.079 | 6.585 eV |
| ▸ | S16 | A' | 0.058 | 6.593 eV |
| ▸ | S17 | A' | 0.034 | 6.611 eV |
| ▸ | S18 | A" | 0.001 | 6.665 eV |
| ▸ | S19 | A' | 0.104 | 6.723 eV |
| ▸ | S20 | A' | 0.323 | 6.852 eV |
| ▸ | S21 | A' | 0.145 | 6.896 eV |
| ▸ | S22 | A" | 0.003 | 6.910 eV |
| ▸ | S23 | A" | 0.001 | 7.115 eV |
| ▸ | S24 | A' | 0.395 | 7.119 eV |
| ▸ | S25 | A" | 0.001 | 7.179 eV |
| ▸ | S26 | A" | 0.003 | 7.285 eV |
| ▸ | S27 | A" | 0.000 | 7.306 eV |
| ▸ | S28 | A" | 0.000 | 7.321 eV |
| ▸ | S29 | A' | 0.037 | 7.334 eV |
| ▸ | S30 | A' | 0.028 | 7.370 eV |
| ▸ | S31 | A" | 0.004 | 7.432 eV |
| ▸ | S32 | A" | 0.000 | 7.466 eV |
| ▸ | S33 | A" | 0.001 | 7.510 eV |
| ▸ | S34 | A' | 0.010 | 7.518 eV |
| ▸ | S35 | A' | 0.424 | 7.572 eV |
| ▸ | S36 | A' | 0.062 | 7.626 eV |
| ▸ | S37 | A" | 0.000 | 7.636 eV |
| ▸ | S38 | A" | 0.002 | 7.687 eV |
| ▸ | S39 | A" | 0.001 | 7.717 eV |
| ▸ | S40 | A" | 0.001 | 7.742 eV |
| ▸ | S41 | A" | 0.002 | 7.754 eV |
| ▸ | S42 | A' | 0.083 | 7.776 eV |
| ▸ | S43 | A" | 0.002 | 7.887 eV |
| ▸ | S44 | A" | 0.000 | 7.908 eV |
| ▸ | S45 | A" | 0.002 | 7.933 eV |
| ▸ | S46 | A' | 0.211 | 7.936 eV |
| ▸ | S47 | A' | 0.153 | 7.950 eV |
| ▸ | S48 | A" | 0.001 | 8.007 eV |
| ▸ | S49 | A" | 0.001 | 8.054 eV |
| ▸ | S50 | A' | 0.157 | 8.060 eV |
| ▸ | S51 | A" | 0.000 | 8.118 eV |
| ▸ | S52 | A" | 0.000 | 8.138 eV |
| ▸ | S53 | A' | 0.203 | 8.154 eV |
| ▸ | S54 | A" | 0.003 | 8.209 eV |
| ▸ | S55 | A" | 0.000 | 8.239 eV |
| ▸ | S56 | A' | 0.064 | 8.279 eV |
| ▸ | S57 | A' | 0.138 | 8.322 eV |
| ▸ | S58 | A" | 0.000 | 8.330 eV |
| ▸ | S59 | A" | 0.003 | 8.376 eV |
| ▸ | S60 | A" | 0.002 | 8.431 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -21992.62
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 13:58:41
Added 2026-09-10 20:22:42
Legacy ID None
System
Full Name 9-Methylbenzo[b]fluoranthene
Short Name 9-methylbenzo(b)fluoranthene
PubChem CID 13440476
Formula C21H14
Mass 266.3 u
Point Group Cs
Orientation xy
Aliases
BENZ(E)ACEPHENANTHRYLENE, 9-METHYL-
BENZO(B)FLUORANTHENE, 9-METHYL-
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 |
|---|---|---|---|---|---|---|---|
| 1435 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix