TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.522 | 3.582 eV |
| ▸ | S2 | — | 0.009 | 3.769 eV |
| ▸ | S3 | — | 0.026 | 4.592 eV |
| ▸ | S4 | — | 0.012 | 4.818 eV |
| ▸ | S5 | — | 0.684 | 4.893 eV |
| ▸ | S6 | — | 0.048 | 5.010 eV |
| ▸ | S7 | — | 0.333 | 5.196 eV |
| ▸ | S8 | — | 0.166 | 5.273 eV |
| ▸ | S9 | — | 0.208 | 5.326 eV |
| ▸ | S10 | — | 0.140 | 5.415 eV |
| ▸ | S11 | — | 0.112 | 5.515 eV |
| ▸ | S12 | — | 0.549 | 5.557 eV |
| ▸ | S13 | — | 0.101 | 5.687 eV |
| ▸ | S14 | — | 0.015 | 6.013 eV |
| ▸ | S15 | — | 0.080 | 6.261 eV |
| ▸ | S16 | — | 0.022 | 6.270 eV |
| ▸ | S17 | — | 0.007 | 6.296 eV |
| ▸ | S18 | — | 0.262 | 6.327 eV |
| ▸ | S19 | — | 0.073 | 6.445 eV |
| ▸ | S20 | — | 0.016 | 6.484 eV |
| ▸ | S21 | — | 0.010 | 6.559 eV |
| ▸ | S22 | — | 0.024 | 6.633 eV |
| ▸ | S23 | — | 0.013 | 6.644 eV |
| ▸ | S24 | — | 0.115 | 6.718 eV |
| ▸ | S25 | — | 0.043 | 6.757 eV |
| ▸ | S26 | — | 0.176 | 6.809 eV |
| ▸ | S27 | — | 0.177 | 6.828 eV |
| ▸ | S28 | — | 0.684 | 6.896 eV |
| ▸ | S29 | — | 0.050 | 6.952 eV |
| ▸ | S30 | — | 0.040 | 6.973 eV |
| ▸ | S31 | — | 0.118 | 7.070 eV |
| ▸ | S32 | — | 0.002 | 7.143 eV |
| ▸ | S33 | — | 0.035 | 7.179 eV |
| ▸ | S34 | — | 0.002 | 7.253 eV |
| ▸ | S35 | — | 0.032 | 7.261 eV |
| ▸ | S36 | — | 0.010 | 7.279 eV |
| ▸ | S37 | — | 0.560 | 7.309 eV |
| ▸ | S38 | — | 0.043 | 7.341 eV |
| ▸ | S39 | — | 0.143 | 7.358 eV |
| ▸ | S40 | — | 0.001 | 7.450 eV |
| ▸ | S41 | — | 0.010 | 7.481 eV |
| ▸ | S42 | — | 0.004 | 7.567 eV |
| ▸ | S43 | — | 0.008 | 7.630 eV |
| ▸ | S44 | — | 0.143 | 7.644 eV |
| ▸ | S45 | — | 0.300 | 7.670 eV |
| ▸ | S46 | — | 0.004 | 7.691 eV |
| ▸ | S47 | — | 0.094 | 7.714 eV |
| ▸ | S48 | — | 0.064 | 7.764 eV |
| ▸ | S49 | — | 0.005 | 7.771 eV |
| ▸ | S50 | — | 0.058 | 7.808 eV |
| ▸ | S51 | — | 0.002 | 7.817 eV |
| ▸ | S52 | — | 0.005 | 7.842 eV |
| ▸ | S53 | — | 0.094 | 7.870 eV |
| ▸ | S54 | — | 0.002 | 7.892 eV |
| ▸ | S55 | — | 0.024 | 7.916 eV |
| ▸ | S56 | — | 0.081 | 7.950 eV |
| ▸ | S57 | — | 0.005 | 7.969 eV |
| ▸ | S58 | — | 0.017 | 7.982 eV |
| ▸ | S59 | — | 0.147 | 8.012 eV |
| ▸ | S60 | — | 0.008 | 8.056 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -92026.69
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 00:09:55
Added 2026-09-14 07:00:50
Legacy ID None
System
Full Name 6-(Bromomethyl)benzo[a]pyrene
Short Name 6-bromomethylbenzo(a)pyrene
PubChem CID 39559
Formula C21H13Br
Mass 345.2 u
Point Group C1
Orientation xy
Aliases
6-(Bromomethyl)benzo[pqr]tetraphene
6-BROMOMETHYLBENZO[A]PYRENE
benzo(a)pyrene, 6-(bromomethyl)-
BENZO(a)PYRENE, 6-BROMOMETHYL-
Benzo[a]pyrene, 6-(bromomethyl)-
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 |
|---|---|---|---|---|---|---|---|
| 1797 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix