TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.002 | 3.874 eV |
| ▸ | S2 | — | 0.213 | 4.160 eV |
| ▸ | S3 | — | 0.019 | 4.471 eV |
| ▸ | S4 | — | 0.257 | 5.052 eV |
| ▸ | S5 | — | 0.305 | 5.405 eV |
| ▸ | S6 | — | 0.109 | 5.545 eV |
| ▸ | S7 | — | 0.346 | 5.710 eV |
| ▸ | S8 | — | 0.020 | 5.764 eV |
| ▸ | S9 | — | 0.503 | 5.881 eV |
| ▸ | S10 | — | 0.415 | 5.991 eV |
| ▸ | S11 | — | 0.376 | 6.152 eV |
| ▸ | S12 | — | 0.002 | 6.353 eV |
| ▸ | S13 | — | 0.056 | 6.441 eV |
| ▸ | S14 | — | 0.032 | 6.477 eV |
| ▸ | S15 | — | 0.107 | 6.572 eV |
| ▸ | S16 | — | 0.109 | 6.585 eV |
| ▸ | S17 | — | 0.014 | 6.644 eV |
| ▸ | S18 | — | 0.049 | 6.700 eV |
| ▸ | S19 | — | 0.048 | 6.769 eV |
| ▸ | S20 | — | 0.516 | 6.918 eV |
| ▸ | S21 | — | 0.001 | 7.125 eV |
| ▸ | S22 | — | 0.290 | 7.145 eV |
| ▸ | S23 | — | 0.051 | 7.200 eV |
| ▸ | S24 | — | 0.163 | 7.281 eV |
| ▸ | S25 | — | 0.237 | 7.287 eV |
| ▸ | S26 | — | 0.006 | 7.397 eV |
| ▸ | S27 | — | 0.010 | 7.405 eV |
| ▸ | S28 | — | 0.008 | 7.421 eV |
| ▸ | S29 | — | 0.116 | 7.502 eV |
| ▸ | S30 | — | 0.015 | 7.554 eV |
| ▸ | S31 | — | 0.042 | 7.580 eV |
| ▸ | S32 | — | 0.001 | 7.599 eV |
| ▸ | S33 | — | 0.112 | 7.623 eV |
| ▸ | S34 | — | 0.213 | 7.681 eV |
| ▸ | S35 | — | 0.083 | 7.712 eV |
| ▸ | S36 | — | 0.026 | 7.766 eV |
| ▸ | S37 | — | 0.185 | 7.778 eV |
| ▸ | S38 | — | 0.048 | 7.844 eV |
| ▸ | S39 | — | 0.004 | 7.882 eV |
| ▸ | S40 | — | 0.036 | 7.906 eV |
| ▸ | S41 | — | 0.023 | 7.934 eV |
| ▸ | S42 | — | 0.132 | 7.972 eV |
| ▸ | S43 | — | 0.125 | 7.979 eV |
| ▸ | S44 | — | 0.003 | 8.066 eV |
| ▸ | S45 | — | 0.002 | 8.141 eV |
| ▸ | S46 | — | 0.008 | 8.181 eV |
| ▸ | S47 | — | 0.003 | 8.198 eV |
| ▸ | S48 | — | 0.004 | 8.241 eV |
| ▸ | S49 | — | 0.009 | 8.249 eV |
| ▸ | S50 | — | 0.046 | 8.262 eV |
| ▸ | S51 | — | 0.021 | 8.318 eV |
| ▸ | S52 | — | 0.008 | 8.341 eV |
| ▸ | S53 | — | 0.006 | 8.402 eV |
| ▸ | S54 | — | 0.001 | 8.441 eV |
| ▸ | S55 | — | 0.019 | 8.457 eV |
| ▸ | S56 | — | 0.008 | 8.482 eV |
| ▸ | S57 | — | 0.019 | 8.510 eV |
| ▸ | S58 | — | 0.002 | 8.530 eV |
| ▸ | S59 | — | 0.002 | 8.590 eV |
| ▸ | S60 | — | 0.008 | 8.643 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -87845.86
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 17:52:27
Added 2026-09-10 19:38:41
Legacy ID None
System
Full Name 2-(Bromomethyl)fluoranthene
Short Name 2-bromomethylfluoranthene
PubChem CID 150759
Formula C17H11Br
Mass 295.2 u
Point Group C1
Orientation xy
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 |
|---|---|---|---|---|---|---|---|
| 1204 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix