TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.044 | 3.971 eV |
| ▸ | S2 | A' | 0.021 | 4.158 eV |
| ▸ | S3 | A' | 0.308 | 4.177 eV |
| ▸ | S4 | A' | 0.189 | 4.784 eV |
| ▸ | S5 | A' | 0.218 | 5.067 eV |
| ▸ | S6 | A' | 0.330 | 5.267 eV |
| ▸ | S7 | A' | 0.936 | 5.541 eV |
| ▸ | S8 | A' | 0.181 | 5.683 eV |
| ▸ | S9 | A' | 0.104 | 5.713 eV |
| ▸ | S10 | A' | 0.922 | 5.957 eV |
| ▸ | S11 | A' | 0.034 | 6.162 eV |
| ▸ | S12 | A' | 0.126 | 6.335 eV |
| ▸ | S13 | A' | 0.209 | 6.424 eV |
| ▸ | S14 | A' | 0.127 | 6.515 eV |
| ▸ | S15 | A" | 0.000 | 6.534 eV |
| ▸ | S16 | A' | 0.163 | 6.583 eV |
| ▸ | S17 | A' | 0.070 | 6.671 eV |
| ▸ | S18 | A' | 0.195 | 6.699 eV |
| ▸ | S19 | A" | 0.000 | 6.723 eV |
| ▸ | S20 | A' | 0.069 | 6.810 eV |
| ▸ | S21 | A' | 0.057 | 6.946 eV |
| ▸ | S22 | A" | 0.000 | 7.117 eV |
| ▸ | S23 | A' | 0.461 | 7.119 eV |
| ▸ | S24 | A" | 0.001 | 7.160 eV |
| ▸ | S25 | A" | 0.000 | 7.231 eV |
| ▸ | S26 | A' | 0.055 | 7.242 eV |
| ▸ | S27 | A" | 0.000 | 7.265 eV |
| ▸ | S28 | A" | 0.001 | 7.280 eV |
| ▸ | S29 | A" | 0.000 | 7.310 eV |
| ▸ | S30 | A" | 0.000 | 7.357 eV |
| ▸ | S31 | A' | 0.018 | 7.368 eV |
| ▸ | S32 | A' | 0.072 | 7.404 eV |
| ▸ | S33 | A" | 0.000 | 7.463 eV |
| ▸ | S34 | A" | 0.006 | 7.489 eV |
| ▸ | S35 | A' | 0.247 | 7.572 eV |
| ▸ | S36 | A" | 0.002 | 7.598 eV |
| ▸ | S37 | A' | 0.064 | 7.637 eV |
| ▸ | S38 | A" | 0.000 | 7.661 eV |
| ▸ | S39 | A" | 0.003 | 7.690 eV |
| ▸ | S40 | A" | 0.000 | 7.711 eV |
| ▸ | S41 | A" | 0.005 | 7.758 eV |
| ▸ | S42 | A' | 0.104 | 7.781 eV |
| ▸ | S43 | A" | 0.001 | 7.835 eV |
| ▸ | S44 | A' | 0.387 | 7.850 eV |
| ▸ | S45 | A" | 0.000 | 7.873 eV |
| ▸ | S46 | A' | 0.150 | 7.896 eV |
| ▸ | S47 | A" | 0.000 | 7.952 eV |
| ▸ | S48 | A" | 0.000 | 8.024 eV |
| ▸ | S49 | A" | 0.000 | 8.046 eV |
| ▸ | S50 | A" | 0.000 | 8.068 eV |
| ▸ | S51 | A" | 0.001 | 8.082 eV |
| ▸ | S52 | A' | 0.194 | 8.143 eV |
| ▸ | S53 | A" | 0.002 | 8.191 eV |
| ▸ | S54 | A' | 0.130 | 8.211 eV |
| ▸ | S55 | A" | 0.000 | 8.216 eV |
| ▸ | S56 | A' | 0.016 | 8.254 eV |
| ▸ | S57 | A" | 0.000 | 8.269 eV |
| ▸ | S58 | A' | 0.010 | 8.280 eV |
| ▸ | S59 | A" | 0.000 | 8.332 eV |
| ▸ | S60 | A' | 0.050 | 8.348 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -21992.57
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 13:48:57
Added 2026-09-10 19:27:12
Legacy ID None
System
Full Name 1-Methylbenzo[b]fluoranthene
Short Name 1-methylbenzo(b)fluoranthene
PubChem CID 13440475
Formula C21H14
Mass 266.3 u
Point Group Cs
Orientation xy
Aliases
11-methylpentacyclo[10.7.1.0^{2,7}.0^{8,20}.0^{13,18}]icosa-1(19),2(7),3,5,8(20),9,11,13,15,17-decaene
BENZ(E)ACEPHENANTHRYLENE, 1-METHYL-
BENZO(B)FLUORANTHENE, 1-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 |
|---|---|---|---|---|---|---|---|
| 1146 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix