TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | B | 0.066 | 3.868 eV |
| ▸ | S2 | B | 0.110 | 4.144 eV |
| ▸ | S3 | A | 0.098 | 4.154 eV |
| ▸ | S4 | A | 0.000 | 4.328 eV |
| ▸ | S5 | A | 0.287 | 4.736 eV |
| ▸ | S6 | B | 0.766 | 4.781 eV |
| ▸ | S7 | A | 1.007 | 5.278 eV |
| ▸ | S8 | B | 0.092 | 5.464 eV |
| ▸ | S9 | A | 0.009 | 5.486 eV |
| ▸ | S10 | B | 0.114 | 5.607 eV |
| ▸ | S11 | B | 0.111 | 5.748 eV |
| ▸ | S12 | A | 1.008 | 5.754 eV |
| ▸ | S13 | B | 0.014 | 5.885 eV |
| ▸ | S14 | A | 0.152 | 5.972 eV |
| ▸ | S15 | A | 0.358 | 6.100 eV |
| ▸ | S16 | B | 0.002 | 6.166 eV |
| ▸ | S17 | B | 0.036 | 6.251 eV |
| ▸ | S18 | A | 0.004 | 6.299 eV |
| ▸ | S19 | A | 0.215 | 6.405 eV |
| ▸ | S20 | B | 0.023 | 6.511 eV |
| ▸ | S21 | B | 0.414 | 6.621 eV |
| ▸ | S22 | B | 0.004 | 6.653 eV |
| ▸ | S23 | A | 0.003 | 6.714 eV |
| ▸ | S24 | A | 0.006 | 6.781 eV |
| ▸ | S25 | A | 0.102 | 6.819 eV |
| ▸ | S26 | B | 0.174 | 6.839 eV |
| ▸ | S27 | A | 0.020 | 6.873 eV |
| ▸ | S28 | A | 0.080 | 7.009 eV |
| ▸ | S29 | B | 0.065 | 7.014 eV |
| ▸ | S30 | B | 0.041 | 7.036 eV |
| ▸ | S31 | A | 0.025 | 7.056 eV |
| ▸ | S32 | B | 0.021 | 7.077 eV |
| ▸ | S33 | A | 0.001 | 7.108 eV |
| ▸ | S34 | B | 0.098 | 7.152 eV |
| ▸ | S35 | B | 0.062 | 7.201 eV |
| ▸ | S36 | A | 0.010 | 7.346 eV |
| ▸ | S37 | B | 0.042 | 7.398 eV |
| ▸ | S38 | A | 0.039 | 7.401 eV |
| ▸ | S39 | B | 0.014 | 7.439 eV |
| ▸ | S40 | B | 0.010 | 7.447 eV |
| ▸ | S41 | B | 0.037 | 7.487 eV |
| ▸ | S42 | A | 0.001 | 7.506 eV |
| ▸ | S43 | B | 0.347 | 7.543 eV |
| ▸ | S44 | A | 0.261 | 7.549 eV |
| ▸ | S45 | A | 0.122 | 7.567 eV |
| ▸ | S46 | B | 0.086 | 7.571 eV |
| ▸ | S47 | A | 0.023 | 7.608 eV |
| ▸ | S48 | A | 0.159 | 7.645 eV |
| ▸ | S49 | B | 0.015 | 7.657 eV |
| ▸ | S50 | B | 0.017 | 7.674 eV |
| ▸ | S51 | A | 0.019 | 7.704 eV |
| ▸ | S52 | A | 0.009 | 7.717 eV |
| ▸ | S53 | B | 0.027 | 7.721 eV |
| ▸ | S54 | B | 0.089 | 7.739 eV |
| ▸ | S55 | A | 0.005 | 7.816 eV |
| ▸ | S56 | B | 0.002 | 7.862 eV |
| ▸ | S57 | A | 0.052 | 7.870 eV |
| ▸ | S58 | B | 0.112 | 7.905 eV |
| ▸ | S59 | B | 0.030 | 7.917 eV |
| ▸ | S60 | A | 0.065 | 7.920 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -25103.29
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 19:03:27
Added 2026-09-10 21:15:15
Legacy ID None
System
Full Name Dibenz[b,e]fluoranthene
Short Name dibenzo[b,e]fluoranthene
PubChem CID 18138
Formula C24H14
Mass 302.4 u
Point Group C2
Orientation zx
Aliases
Dibenz[a,e]acephenanthrylene
dibenzo[a,e]acephenanthrylene
hexacyclo[14.7.1.0^{2,7}.0^{8,24}.0^{10,15}.0^{17,22}]tetracosa-1(23),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene
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 |
|---|---|---|---|---|---|---|---|
| 1649 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix