TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.040 | 4.036 eV |
| ▸ | S2 | — | 0.200 | 4.182 eV |
| ▸ | S3 | — | 0.108 | 4.212 eV |
| ▸ | S4 | — | 0.137 | 4.777 eV |
| ▸ | S5 | — | 0.239 | 5.033 eV |
| ▸ | S6 | — | 0.407 | 5.194 eV |
| ▸ | S7 | — | 0.628 | 5.500 eV |
| ▸ | S8 | — | 0.107 | 5.678 eV |
| ▸ | S9 | — | 0.432 | 5.750 eV |
| ▸ | S10 | — | 0.780 | 5.964 eV |
| ▸ | S11 | — | 0.262 | 6.203 eV |
| ▸ | S12 | — | 0.016 | 6.234 eV |
| ▸ | S13 | — | 0.161 | 6.385 eV |
| ▸ | S14 | — | 0.002 | 6.504 eV |
| ▸ | S15 | — | 0.138 | 6.569 eV |
| ▸ | S16 | — | 0.058 | 6.592 eV |
| ▸ | S17 | — | 0.001 | 6.663 eV |
| ▸ | S18 | — | 0.088 | 6.684 eV |
| ▸ | S19 | — | 0.138 | 6.730 eV |
| ▸ | S20 | — | 0.156 | 6.814 eV |
| ▸ | S21 | — | 0.119 | 6.867 eV |
| ▸ | S22 | — | 0.005 | 7.032 eV |
| ▸ | S23 | — | 0.223 | 7.099 eV |
| ▸ | S24 | — | 0.006 | 7.123 eV |
| ▸ | S25 | — | 0.002 | 7.147 eV |
| ▸ | S26 | — | 0.048 | 7.281 eV |
| ▸ | S27 | — | 0.016 | 7.282 eV |
| ▸ | S28 | — | 0.113 | 7.311 eV |
| ▸ | S29 | — | 0.001 | 7.322 eV |
| ▸ | S30 | — | 0.004 | 7.396 eV |
| ▸ | S31 | — | 0.005 | 7.417 eV |
| ▸ | S32 | — | 0.004 | 7.476 eV |
| ▸ | S33 | — | 0.000 | 7.478 eV |
| ▸ | S34 | — | 0.001 | 7.525 eV |
| ▸ | S35 | — | 0.115 | 7.565 eV |
| ▸ | S36 | — | 0.027 | 7.592 eV |
| ▸ | S37 | — | 0.469 | 7.597 eV |
| ▸ | S38 | — | 0.012 | 7.656 eV |
| ▸ | S39 | — | 0.000 | 7.741 eV |
| ▸ | S40 | — | 0.003 | 7.744 eV |
| ▸ | S41 | — | 0.035 | 7.763 eV |
| ▸ | S42 | — | 0.001 | 7.784 eV |
| ▸ | S43 | — | 0.072 | 7.866 eV |
| ▸ | S44 | — | 0.004 | 7.886 eV |
| ▸ | S45 | — | 0.029 | 7.943 eV |
| ▸ | S46 | — | 0.091 | 7.953 eV |
| ▸ | S47 | — | 0.003 | 8.000 eV |
| ▸ | S48 | — | 0.103 | 8.036 eV |
| ▸ | S49 | — | 0.001 | 8.066 eV |
| ▸ | S50 | — | 0.000 | 8.072 eV |
| ▸ | S51 | — | 0.000 | 8.113 eV |
| ▸ | S52 | — | 0.001 | 8.154 eV |
| ▸ | S53 | — | 0.317 | 8.186 eV |
| ▸ | S54 | — | 0.004 | 8.248 eV |
| ▸ | S55 | — | 0.221 | 8.276 eV |
| ▸ | S56 | — | 0.010 | 8.304 eV |
| ▸ | S57 | — | 0.000 | 8.328 eV |
| ▸ | S58 | — | 0.067 | 8.359 eV |
| ▸ | S59 | — | 0.009 | 8.390 eV |
| ▸ | S60 | — | 0.003 | 8.410 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -21992.58
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 14:13:59
Added 2026-09-10 20:19:55
Legacy ID None
System
Full Name 8-Methylbenzo[b]fluoranthene
Short Name 8-methylbenzo(b)fluoranthene
PubChem CID 13440486
Formula C21H14
Mass 266.3 u
Point Group C1
Orientation xy
Aliases
8-Methylbenz[e]acephenanthrylene
Benz(e)acephenanthrylene, 8-methyl-
Benz[e]acephenanthrylene, 8-methyl-
BENZO(B)FLUORANTHENE, 8-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 |
|---|---|---|---|---|---|---|---|
| 1422 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix