TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.043 | 3.991 eV |
| ▸ | S2 | A' | 0.260 | 4.150 eV |
| ▸ | S3 | A' | 0.069 | 4.196 eV |
| ▸ | S4 | A' | 0.129 | 4.805 eV |
| ▸ | S5 | A' | 0.220 | 5.067 eV |
| ▸ | S6 | A' | 0.306 | 5.291 eV |
| ▸ | S7 | A' | 1.104 | 5.497 eV |
| ▸ | S8 | A' | 0.065 | 5.640 eV |
| ▸ | S9 | A' | 0.203 | 5.737 eV |
| ▸ | S10 | A' | 0.730 | 5.963 eV |
| ▸ | S11 | A' | 0.046 | 6.171 eV |
| ▸ | S12 | A' | 0.190 | 6.292 eV |
| ▸ | S13 | A' | 0.294 | 6.385 eV |
| ▸ | S14 | A" | 0.000 | 6.560 eV |
| ▸ | S15 | A' | 0.083 | 6.596 eV |
| ▸ | S16 | A' | 0.009 | 6.662 eV |
| ▸ | S17 | A' | 0.028 | 6.667 eV |
| ▸ | S18 | A" | 0.000 | 6.672 eV |
| ▸ | S19 | A' | 0.200 | 6.751 eV |
| ▸ | S20 | A' | 0.245 | 6.855 eV |
| ▸ | S21 | A' | 0.091 | 6.935 eV |
| ▸ | S22 | A" | 0.000 | 7.074 eV |
| ▸ | S23 | A' | 0.392 | 7.096 eV |
| ▸ | S24 | A" | 0.001 | 7.186 eV |
| ▸ | S25 | A' | 0.042 | 7.197 eV |
| ▸ | S26 | A" | 0.001 | 7.224 eV |
| ▸ | S27 | A" | 0.002 | 7.244 eV |
| ▸ | S28 | A' | 0.012 | 7.321 eV |
| ▸ | S29 | A" | 0.001 | 7.342 eV |
| ▸ | S30 | A" | 0.001 | 7.343 eV |
| ▸ | S31 | A" | 0.003 | 7.418 eV |
| ▸ | S32 | A" | 0.000 | 7.467 eV |
| ▸ | S33 | A' | 0.092 | 7.472 eV |
| ▸ | S34 | A" | 0.005 | 7.480 eV |
| ▸ | S35 | A' | 0.129 | 7.564 eV |
| ▸ | S36 | A' | 0.065 | 7.597 eV |
| ▸ | S37 | A" | 0.000 | 7.623 eV |
| ▸ | S38 | A" | 0.000 | 7.638 eV |
| ▸ | S39 | A" | 0.003 | 7.695 eV |
| ▸ | S40 | A' | 0.139 | 7.702 eV |
| ▸ | S41 | A" | 0.002 | 7.727 eV |
| ▸ | S42 | A" | 0.000 | 7.767 eV |
| ▸ | S43 | A" | 0.002 | 7.839 eV |
| ▸ | S44 | A' | 0.547 | 7.851 eV |
| ▸ | S45 | A" | 0.002 | 7.864 eV |
| ▸ | S46 | A' | 0.027 | 7.908 eV |
| ▸ | S47 | A" | 0.000 | 7.986 eV |
| ▸ | S48 | A" | 0.000 | 8.039 eV |
| ▸ | S49 | A" | 0.000 | 8.059 eV |
| ▸ | S50 | A" | 0.000 | 8.070 eV |
| ▸ | S51 | A' | 0.081 | 8.092 eV |
| ▸ | S52 | A" | 0.003 | 8.116 eV |
| ▸ | S53 | A' | 0.293 | 8.173 eV |
| ▸ | S54 | A" | 0.003 | 8.203 eV |
| ▸ | S55 | A" | 0.000 | 8.248 eV |
| ▸ | S56 | A" | 0.000 | 8.261 eV |
| ▸ | S57 | A' | 0.040 | 8.307 eV |
| ▸ | S58 | A" | 0.002 | 8.313 eV |
| ▸ | S59 | A' | 0.118 | 8.346 eV |
| ▸ | S60 | A" | 0.000 | 8.349 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -21992.53
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 13:38:01
Added 2026-09-10 19:32:13
Legacy ID None
System
Full Name 12-Methylbenzo[b]fluoranthene
Short Name 12-methylbenzo(b)fluoranthrene
PubChem CID 175644
Formula C21H14
Mass 266.3 u
Point Group Cs
Orientation yx
Aliases
12-Methylbenz[e]acephenanthrylene
12-Methylbenzo[e]acephenanthrylene
Benz(e)acephenanthrylene, 12-methyl-
Benz[e]acephenanthrylene, 12-methyl-
Benzo[b]fluoranthene, 12-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 |
|---|---|---|---|---|---|---|---|
| 1170 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix