TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.011 | 3.994 eV |
| ▸ | S2 | A' | 0.061 | 4.118 eV |
| ▸ | S3 | A' | 0.323 | 4.160 eV |
| ▸ | S4 | A' | 0.120 | 4.830 eV |
| ▸ | S5 | A' | 0.193 | 5.102 eV |
| ▸ | S6 | A' | 0.368 | 5.172 eV |
| ▸ | S7 | A' | 0.694 | 5.477 eV |
| ▸ | S8 | A' | 0.081 | 5.685 eV |
| ▸ | S9 | A' | 0.352 | 5.744 eV |
| ▸ | S10 | A' | 1.012 | 5.950 eV |
| ▸ | S11 | A' | 0.144 | 6.169 eV |
| ▸ | S12 | A' | 0.077 | 6.281 eV |
| ▸ | S13 | A' | 0.323 | 6.405 eV |
| ▸ | S14 | A" | 0.000 | 6.490 eV |
| ▸ | S15 | A' | 0.139 | 6.515 eV |
| ▸ | S16 | A' | 0.024 | 6.587 eV |
| ▸ | S17 | A" | 0.001 | 6.667 eV |
| ▸ | S18 | A' | 0.034 | 6.679 eV |
| ▸ | S19 | A' | 0.098 | 6.732 eV |
| ▸ | S20 | A' | 0.265 | 6.821 eV |
| ▸ | S21 | A' | 0.062 | 6.872 eV |
| ▸ | S22 | A' | 0.394 | 7.121 eV |
| ▸ | S23 | A" | 0.000 | 7.148 eV |
| ▸ | S24 | A" | 0.002 | 7.160 eV |
| ▸ | S25 | A" | 0.000 | 7.170 eV |
| ▸ | S26 | A" | 0.001 | 7.212 eV |
| ▸ | S27 | A' | 0.160 | 7.256 eV |
| ▸ | S28 | A" | 0.000 | 7.322 eV |
| ▸ | S29 | A' | 0.019 | 7.353 eV |
| ▸ | S30 | A" | 0.001 | 7.372 eV |
| ▸ | S31 | A" | 0.008 | 7.416 eV |
| ▸ | S32 | A" | 0.001 | 7.458 eV |
| ▸ | S33 | A' | 0.037 | 7.477 eV |
| ▸ | S34 | A" | 0.000 | 7.503 eV |
| ▸ | S35 | A' | 0.137 | 7.572 eV |
| ▸ | S36 | A" | 0.000 | 7.581 eV |
| ▸ | S37 | A' | 0.391 | 7.598 eV |
| ▸ | S38 | A" | 0.004 | 7.689 eV |
| ▸ | S39 | A" | 0.000 | 7.695 eV |
| ▸ | S40 | A" | 0.001 | 7.736 eV |
| ▸ | S41 | A" | 0.001 | 7.745 eV |
| ▸ | S42 | A' | 0.080 | 7.746 eV |
| ▸ | S43 | A" | 0.000 | 7.782 eV |
| ▸ | S44 | A' | 0.122 | 7.817 eV |
| ▸ | S45 | A' | 0.055 | 7.906 eV |
| ▸ | S46 | A" | 0.000 | 7.929 eV |
| ▸ | S47 | A" | 0.000 | 7.963 eV |
| ▸ | S48 | A" | 0.000 | 8.051 eV |
| ▸ | S49 | A' | 0.134 | 8.068 eV |
| ▸ | S50 | A" | 0.001 | 8.071 eV |
| ▸ | S51 | A" | 0.000 | 8.105 eV |
| ▸ | S52 | A" | 0.001 | 8.112 eV |
| ▸ | S53 | A" | 0.000 | 8.162 eV |
| ▸ | S54 | A' | 0.215 | 8.202 eV |
| ▸ | S55 | A" | 0.000 | 8.264 eV |
| ▸ | S56 | A' | 0.059 | 8.273 eV |
| ▸ | S57 | A" | 0.000 | 8.319 eV |
| ▸ | S58 | A" | 0.008 | 8.367 eV |
| ▸ | S59 | A' | 0.054 | 8.383 eV |
| ▸ | S60 | A" | 0.000 | 8.401 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -21992.70
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 13:40:53
Added 2026-09-10 19:57:39
Legacy ID None
System
Full Name 3-Methylbenzo[b]fluoranthene
Short Name 3-methylbenzo(b)fluoranthene
PubChem CID 13440491
Formula C21H14
Mass 266.3 u
Point Group Cs
Orientation xy
Aliases
3-Methylbenz[e]acephenanthrylene
Benz(e)acephenanthrylene, 3-methyl-
Benz[e]acephenanthrylene, 3-methyl-
BENZO(B)FLUORANTHENE, 3-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 |
|---|---|---|---|---|---|---|---|
| 1311 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix