TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.013 | 4.009 eV |
| ▸ | S2 | A' | 0.269 | 4.158 eV |
| ▸ | S3 | A' | 0.067 | 4.202 eV |
| ▸ | S4 | A' | 0.196 | 4.804 eV |
| ▸ | S5 | A' | 0.219 | 5.099 eV |
| ▸ | S6 | A' | 0.368 | 5.223 eV |
| ▸ | S7 | A' | 0.648 | 5.520 eV |
| ▸ | S8 | A' | 0.038 | 5.701 eV |
| ▸ | S9 | A' | 0.383 | 5.760 eV |
| ▸ | S10 | A' | 0.978 | 6.002 eV |
| ▸ | S11 | A' | 0.039 | 6.195 eV |
| ▸ | S12 | A' | 0.116 | 6.311 eV |
| ▸ | S13 | A' | 0.237 | 6.443 eV |
| ▸ | S14 | A" | 0.000 | 6.522 eV |
| ▸ | S15 | A' | 0.178 | 6.569 eV |
| ▸ | S16 | A' | 0.151 | 6.630 eV |
| ▸ | S17 | A' | 0.002 | 6.688 eV |
| ▸ | S18 | A" | 0.000 | 6.711 eV |
| ▸ | S19 | A' | 0.133 | 6.761 eV |
| ▸ | S20 | A' | 0.178 | 6.861 eV |
| ▸ | S21 | A' | 0.126 | 6.929 eV |
| ▸ | S22 | A' | 0.439 | 7.150 eV |
| ▸ | S23 | A" | 0.000 | 7.158 eV |
| ▸ | S24 | A" | 0.000 | 7.178 eV |
| ▸ | S25 | A" | 0.001 | 7.213 eV |
| ▸ | S26 | A" | 0.001 | 7.323 eV |
| ▸ | S27 | A" | 0.001 | 7.351 eV |
| ▸ | S28 | A' | 0.083 | 7.352 eV |
| ▸ | S29 | A" | 0.000 | 7.384 eV |
| ▸ | S30 | A' | 0.026 | 7.421 eV |
| ▸ | S31 | A" | 0.006 | 7.472 eV |
| ▸ | S32 | A" | 0.000 | 7.489 eV |
| ▸ | S33 | A' | 0.035 | 7.517 eV |
| ▸ | S34 | A" | 0.000 | 7.597 eV |
| ▸ | S35 | A' | 0.174 | 7.638 eV |
| ▸ | S36 | A' | 0.261 | 7.672 eV |
| ▸ | S37 | A" | 0.000 | 7.697 eV |
| ▸ | S38 | A" | 0.004 | 7.701 eV |
| ▸ | S39 | A" | 0.001 | 7.761 eV |
| ▸ | S40 | A" | 0.001 | 7.780 eV |
| ▸ | S41 | A' | 0.042 | 7.805 eV |
| ▸ | S42 | A" | 0.000 | 7.906 eV |
| ▸ | S43 | A" | 0.000 | 7.909 eV |
| ▸ | S44 | A' | 0.250 | 7.923 eV |
| ▸ | S45 | A' | 0.058 | 7.967 eV |
| ▸ | S46 | A" | 0.001 | 8.028 eV |
| ▸ | S47 | A" | 0.001 | 8.082 eV |
| ▸ | S48 | A" | 0.000 | 8.115 eV |
| ▸ | S49 | A" | 0.000 | 8.121 eV |
| ▸ | S50 | A' | 0.164 | 8.135 eV |
| ▸ | S51 | A" | 0.000 | 8.210 eV |
| ▸ | S52 | A' | 0.261 | 8.234 eV |
| ▸ | S53 | A" | 0.001 | 8.261 eV |
| ▸ | S54 | A" | 0.002 | 8.269 eV |
| ▸ | S55 | A' | 0.014 | 8.324 eV |
| ▸ | S56 | A" | 0.002 | 8.345 eV |
| ▸ | S57 | A' | 0.099 | 8.400 eV |
| ▸ | S58 | A" | 0.002 | 8.411 eV |
| ▸ | S59 | A" | 0.002 | 8.449 eV |
| ▸ | S60 | A" | 0.000 | 8.477 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -20923.04
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 12:11:43
Added 2026-09-10 20:24:41
Legacy ID None
System
Full Name Benz[b]fluoranthene
Short Name Benzo(B)Fluoranthene
PubChem CID 9153
Formula C20H12
Mass 252.3 u
Point Group Cs
Orientation xy
Aliases
B(b)F
benz[e]acephenanthrylen
Benz[e]acephenanthrylene
Benz[e]acephenanthrylene-
Benzo (b) fluoranthene
Benzo[b]fluoranthene
benzo[e]acephenanthrylene
Benzo[e]fluoranthene
pentacyclo[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
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 |
|---|---|---|---|---|---|---|---|
| 1445 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix