TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A1 | 0.000 | 4.068 eV |
| ▸ | S2 | B1 | 0.198 | 4.288 eV |
| ▸ | S3 | A1 | 0.052 | 4.733 eV |
| ▸ | S4 | B1 | 0.019 | 4.929 eV |
| ▸ | S5 | A1 | 0.681 | 5.028 eV |
| ▸ | S6 | B1 | 0.043 | 5.120 eV |
| ▸ | S7 | B1 | 0.326 | 5.514 eV |
| ▸ | S8 | A1 | 0.064 | 5.574 eV |
| ▸ | S9 | B1 | 0.306 | 5.581 eV |
| ▸ | S10 | A1 | 0.011 | 5.793 eV |
| ▸ | S11 | A1 | 0.044 | 5.964 eV |
| ▸ | S12 | B1 | 0.422 | 5.968 eV |
| ▸ | S13 | A1 | 0.312 | 6.398 eV |
| ▸ | S14 | B1 | 0.090 | 6.529 eV |
| ▸ | S15 | A1 | 0.012 | 6.646 eV |
| ▸ | S16 | B1 | 0.020 | 6.768 eV |
| ▸ | S17 | B2 | 0.000 | 6.800 eV |
| ▸ | S18 | A2 | 0.000 | 6.835 eV |
| ▸ | S19 | A1 | 1.140 | 6.842 eV |
| ▸ | S20 | B2 | 0.000 | 6.940 eV |
| ▸ | S21 | A1 | 0.472 | 6.970 eV |
| ▸ | S22 | B1 | 0.034 | 7.076 eV |
| ▸ | S23 | B1 | 0.174 | 7.090 eV |
| ▸ | S24 | A2 | 0.000 | 7.095 eV |
| ▸ | S25 | A2 | 0.000 | 7.204 eV |
| ▸ | S26 | B2 | 0.001 | 7.228 eV |
| ▸ | S27 | B2 | 0.002 | 7.253 eV |
| ▸ | S28 | A1 | 0.018 | 7.258 eV |
| ▸ | S29 | B1 | 1.158 | 7.282 eV |
| ▸ | S30 | B1 | 0.000 | 7.354 eV |
| ▸ | S31 | A2 | 0.000 | 7.507 eV |
| ▸ | S32 | B2 | 0.012 | 7.591 eV |
| ▸ | S33 | A2 | 0.000 | 7.598 eV |
| ▸ | S34 | B1 | 0.005 | 7.618 eV |
| ▸ | S35 | B2 | 0.000 | 7.632 eV |
| ▸ | S36 | A2 | 0.000 | 7.632 eV |
| ▸ | S37 | A1 | 0.013 | 7.662 eV |
| ▸ | S38 | A2 | 0.000 | 7.664 eV |
| ▸ | S39 | B2 | 0.002 | 7.734 eV |
| ▸ | S40 | B2 | 0.000 | 7.750 eV |
| ▸ | S41 | B1 | 0.159 | 7.806 eV |
| ▸ | S42 | A2 | 0.000 | 7.851 eV |
| ▸ | S43 | A1 | 0.143 | 7.883 eV |
| ▸ | S44 | B1 | 0.140 | 7.906 eV |
| ▸ | S45 | A1 | 0.003 | 7.937 eV |
| ▸ | S46 | B2 | 0.000 | 8.000 eV |
| ▸ | S47 | B2 | 0.001 | 8.033 eV |
| ▸ | S48 | A2 | 0.000 | 8.059 eV |
| ▸ | S49 | B2 | 0.001 | 8.076 eV |
| ▸ | S50 | A1 | 0.037 | 8.163 eV |
| ▸ | S51 | B1 | 0.631 | 8.177 eV |
| ▸ | S52 | A2 | 0.000 | 8.209 eV |
| ▸ | S53 | B1 | 0.004 | 8.265 eV |
| ▸ | S54 | A1 | 0.060 | 8.301 eV |
| ▸ | S55 | A2 | 0.000 | 8.304 eV |
| ▸ | S56 | A2 | 0.000 | 8.316 eV |
| ▸ | S57 | B2 | 0.001 | 8.331 eV |
| ▸ | S58 | B2 | 0.002 | 8.364 eV |
| ▸ | S59 | B2 | 0.002 | 8.499 eV |
| ▸ | S60 | A2 | 0.000 | 8.512 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -20923.52
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 12:32:14
Added 2026-09-10 20:25:18
Legacy ID None
System
Full Name Benzo[e]pyrene
Short Name Benzo(E)Pyrene
PubChem CID 9128
Formula C20H12
Mass 252.3 u
Point Group C2v
Orientation zx
Aliases
B(e)P
Benz(e)pyrene
Benz[e]pyrene
BENZO (E) PYRENE
Benzo(l)pyrene
Benzo[l]pyrene
benzpyren
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 |
|---|---|---|---|---|---|---|---|
| 1448 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix