TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.507 | 2.943 eV |
| ▸ | S2 | — | 0.002 | 3.823 eV |
| ▸ | S3 | — | 0.029 | 4.098 eV |
| ▸ | S4 | — | 0.011 | 4.174 eV |
| ▸ | S5 | — | 0.007 | 4.268 eV |
| ▸ | S6 | — | 0.008 | 4.448 eV |
| ▸ | S7 | — | 0.032 | 4.657 eV |
| ▸ | S8 | — | 0.169 | 4.948 eV |
| ▸ | S9 | — | 0.460 | 5.266 eV |
| ▸ | S10 | — | 0.373 | 5.373 eV |
| ▸ | S11 | — | 0.226 | 5.448 eV |
| ▸ | S12 | — | 0.001 | 5.580 eV |
| ▸ | S13 | — | 0.004 | 5.893 eV |
| ▸ | S14 | — | 0.134 | 5.945 eV |
| ▸ | S15 | — | 0.011 | 5.991 eV |
| ▸ | S16 | — | 0.026 | 6.076 eV |
| ▸ | S17 | — | 0.011 | 6.125 eV |
| ▸ | S18 | — | 0.095 | 6.229 eV |
| ▸ | S19 | — | 0.238 | 6.264 eV |
| ▸ | S20 | — | 0.022 | 6.323 eV |
| ▸ | S21 | — | 0.000 | 6.361 eV |
| ▸ | S22 | — | 0.513 | 6.445 eV |
| ▸ | S23 | — | 0.286 | 6.494 eV |
| ▸ | S24 | — | 0.051 | 6.516 eV |
| ▸ | S25 | — | 0.077 | 6.547 eV |
| ▸ | S26 | — | 0.009 | 6.576 eV |
| ▸ | S27 | — | 0.344 | 6.612 eV |
| ▸ | S28 | — | 0.057 | 6.645 eV |
| ▸ | S29 | — | 0.891 | 6.687 eV |
| ▸ | S30 | — | 0.114 | 6.762 eV |
| ▸ | S31 | — | 0.215 | 6.842 eV |
| ▸ | S32 | — | 0.269 | 6.853 eV |
| ▸ | S33 | — | 0.177 | 6.890 eV |
| ▸ | S34 | — | 0.092 | 6.905 eV |
| ▸ | S35 | — | 0.013 | 6.930 eV |
| ▸ | S36 | — | 0.043 | 6.952 eV |
| ▸ | S37 | — | 0.053 | 6.988 eV |
| ▸ | S38 | — | 0.200 | 7.009 eV |
| ▸ | S39 | — | 0.227 | 7.077 eV |
| ▸ | S40 | — | 0.077 | 7.109 eV |
| ▸ | S41 | — | 0.013 | 7.184 eV |
| ▸ | S42 | — | 0.175 | 7.245 eV |
| ▸ | S43 | — | 0.195 | 7.284 eV |
| ▸ | S44 | — | 0.313 | 7.303 eV |
| ▸ | S45 | — | 0.066 | 7.390 eV |
| ▸ | S46 | — | 0.111 | 7.426 eV |
| ▸ | S47 | — | 0.007 | 7.495 eV |
| ▸ | S48 | — | 0.109 | 7.502 eV |
| ▸ | S49 | — | 0.012 | 7.577 eV |
| ▸ | S50 | — | 0.011 | 7.594 eV |
| ▸ | S51 | — | 0.014 | 7.600 eV |
| ▸ | S52 | — | 0.047 | 7.667 eV |
| ▸ | S53 | — | 0.018 | 7.676 eV |
| ▸ | S54 | — | 0.167 | 7.753 eV |
| ▸ | S55 | — | 0.194 | 7.804 eV |
| ▸ | S56 | — | 0.003 | 7.837 eV |
| ▸ | S57 | — | 0.019 | 7.850 eV |
| ▸ | S58 | — | 0.001 | 7.884 eV |
| ▸ | S59 | — | 0.035 | 7.914 eV |
| ▸ | S60 | — | 0.055 | 7.930 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -25103.14
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 19:33:50
Added 2026-09-10 21:00:26
Legacy ID None
System
Full Name Benzo[a]perylene
Short Name benzoperylene
PubChem CID 115240
Formula C24H14
Mass 302.4 u
Point Group C1
Orientation xy
Aliases
benzo [a] perylene
Benzo(a)perylene
hexacyclo[11.9.1.1^{14,18}.0^{2,7}.0^{9,23}.0^{22,24}]tetracosa-1(23),2,4,6,8,10,12,14,16,18(24),19,21-dodecaene
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 |
|---|---|---|---|---|---|---|---|
| 1586 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix