TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.146 | 3.388 eV |
| ▸ | S2 | — | 0.009 | 3.827 eV |
| ▸ | S3 | — | 0.223 | 3.860 eV |
| ▸ | S4 | — | 0.245 | 4.418 eV |
| ▸ | S5 | — | 0.148 | 4.785 eV |
| ▸ | S6 | — | 0.361 | 4.911 eV |
| ▸ | S7 | — | 0.119 | 5.071 eV |
| ▸ | S8 | — | 0.637 | 5.249 eV |
| ▸ | S9 | — | 0.540 | 5.333 eV |
| ▸ | S10 | — | 0.362 | 5.465 eV |
| ▸ | S11 | — | 0.141 | 5.540 eV |
| ▸ | S12 | — | 0.460 | 5.685 eV |
| ▸ | S13 | — | 0.281 | 5.902 eV |
| ▸ | S14 | — | 0.255 | 5.972 eV |
| ▸ | S15 | — | 0.171 | 6.090 eV |
| ▸ | S16 | — | 0.391 | 6.118 eV |
| ▸ | S17 | — | 0.110 | 6.219 eV |
| ▸ | S18 | — | 0.000 | 6.230 eV |
| ▸ | S19 | — | 0.146 | 6.340 eV |
| ▸ | S20 | — | 0.000 | 6.376 eV |
| ▸ | S21 | — | 0.019 | 6.450 eV |
| ▸ | S22 | — | 0.184 | 6.521 eV |
| ▸ | S23 | — | 0.036 | 6.605 eV |
| ▸ | S24 | — | 0.569 | 6.686 eV |
| ▸ | S25 | — | 0.222 | 6.724 eV |
| ▸ | S26 | — | 0.202 | 6.742 eV |
| ▸ | S27 | — | 0.003 | 6.781 eV |
| ▸ | S28 | — | 0.007 | 6.894 eV |
| ▸ | S29 | — | 0.007 | 6.911 eV |
| ▸ | S30 | — | 0.095 | 6.924 eV |
| ▸ | S31 | — | 0.000 | 6.957 eV |
| ▸ | S32 | — | 0.052 | 7.015 eV |
| ▸ | S33 | — | 0.000 | 7.034 eV |
| ▸ | S34 | — | 0.001 | 7.168 eV |
| ▸ | S35 | — | 0.216 | 7.212 eV |
| ▸ | S36 | — | 0.055 | 7.264 eV |
| ▸ | S37 | — | 0.002 | 7.302 eV |
| ▸ | S38 | — | 0.002 | 7.305 eV |
| ▸ | S39 | — | 0.000 | 7.370 eV |
| ▸ | S40 | — | 0.001 | 7.377 eV |
| ▸ | S41 | — | 0.182 | 7.404 eV |
| ▸ | S42 | — | 0.035 | 7.433 eV |
| ▸ | S43 | — | 0.004 | 7.460 eV |
| ▸ | S44 | — | 0.000 | 7.465 eV |
| ▸ | S45 | — | 0.023 | 7.500 eV |
| ▸ | S46 | — | 0.011 | 7.540 eV |
| ▸ | S47 | — | 0.118 | 7.563 eV |
| ▸ | S48 | — | 0.007 | 7.581 eV |
| ▸ | S49 | — | 0.002 | 7.598 eV |
| ▸ | S50 | — | 0.008 | 7.658 eV |
| ▸ | S51 | — | 0.002 | 7.675 eV |
| ▸ | S52 | — | 0.060 | 7.691 eV |
| ▸ | S53 | — | 0.034 | 7.737 eV |
| ▸ | S54 | — | 0.020 | 7.749 eV |
| ▸ | S55 | — | 0.001 | 7.771 eV |
| ▸ | S56 | — | 0.004 | 7.781 eV |
| ▸ | S57 | — | 0.002 | 7.791 eV |
| ▸ | S58 | — | 0.116 | 7.808 eV |
| ▸ | S59 | — | 0.003 | 7.875 eV |
| ▸ | S60 | — | 0.003 | 7.888 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -26172.92
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 21:12:07
Added 2026-09-10 20:36:37
Legacy ID None
System
Full Name 7-METHYLDIBENZO[A,E]FLUORANTHENE
Short Name CID146254
PubChem CID 146254
Formula C25H16
Mass 316.4 u
Point Group C1
Orientation xy
Aliases
4-methylhexacyclo[14.7.1.0^{2,7}.0^{8,24}.0^{9,14}.0^{17,22}]tetracosa-1(23),2(7),3,5,8(24),9,11,13,15,17,19,21-dodecaene
7-Methyldibenz[a,e]aceanthrylene
7-methylindeno[1,2,3-gh]tetraphene
Dibenz(a,e)aceanthrylene, 7-methyl-
Dibenz[a,e]aceanthrylene, 7-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 |
|---|---|---|---|---|---|---|---|
| 1491 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix