TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.706 | 3.415 eV |
| ▸ | S2 | A' | 0.001 | 3.862 eV |
| ▸ | S3 | A' | 0.004 | 4.255 eV |
| ▸ | S4 | A' | 0.069 | 4.465 eV |
| ▸ | S5 | A' | 0.077 | 4.703 eV |
| ▸ | S6 | A' | 0.020 | 4.847 eV |
| ▸ | S7 | A' | 0.090 | 4.930 eV |
| ▸ | S8 | A' | 0.006 | 5.079 eV |
| ▸ | S9 | A' | 0.034 | 5.284 eV |
| ▸ | S10 | A' | 0.097 | 5.372 eV |
| ▸ | S11 | A' | 0.605 | 5.585 eV |
| ▸ | S12 | A' | 0.156 | 5.765 eV |
| ▸ | S13 | A' | 0.054 | 5.990 eV |
| ▸ | S14 | A' | 0.121 | 6.035 eV |
| ▸ | S15 | A' | 0.058 | 6.194 eV |
| ▸ | S16 | A' | 0.891 | 6.262 eV |
| ▸ | S17 | A' | 0.929 | 6.302 eV |
| ▸ | S18 | A" | 0.000 | 6.322 eV |
| ▸ | S19 | A" | 0.000 | 6.420 eV |
| ▸ | S20 | A' | 0.136 | 6.431 eV |
| ▸ | S21 | A" | 0.000 | 6.444 eV |
| ▸ | S22 | A' | 0.024 | 6.550 eV |
| ▸ | S23 | A' | 0.285 | 6.589 eV |
| ▸ | S24 | A' | 0.075 | 6.595 eV |
| ▸ | S25 | A" | 0.000 | 6.676 eV |
| ▸ | S26 | A' | 0.002 | 6.710 eV |
| ▸ | S27 | A' | 0.167 | 6.729 eV |
| ▸ | S28 | A' | 0.008 | 6.821 eV |
| ▸ | S29 | A' | 0.041 | 6.875 eV |
| ▸ | S30 | A" | 0.001 | 6.894 eV |
| ▸ | S31 | A' | 0.099 | 6.948 eV |
| ▸ | S32 | A" | 0.000 | 7.041 eV |
| ▸ | S33 | A' | 0.120 | 7.109 eV |
| ▸ | S34 | A" | 0.002 | 7.122 eV |
| ▸ | S35 | A" | 0.000 | 7.137 eV |
| ▸ | S36 | A' | 0.169 | 7.157 eV |
| ▸ | S37 | A' | 0.268 | 7.181 eV |
| ▸ | S38 | A" | 0.000 | 7.217 eV |
| ▸ | S39 | A' | 0.247 | 7.260 eV |
| ▸ | S40 | A" | 0.001 | 7.274 eV |
| ▸ | S41 | A' | 0.401 | 7.312 eV |
| ▸ | S42 | A' | 0.891 | 7.364 eV |
| ▸ | S43 | A" | 0.000 | 7.365 eV |
| ▸ | S44 | A' | 0.059 | 7.404 eV |
| ▸ | S45 | A" | 0.000 | 7.507 eV |
| ▸ | S46 | A" | 0.000 | 7.581 eV |
| ▸ | S47 | A' | 0.002 | 7.620 eV |
| ▸ | S48 | A" | 0.003 | 7.635 eV |
| ▸ | S49 | A" | 0.001 | 7.662 eV |
| ▸ | S50 | A" | 0.002 | 7.676 eV |
| ▸ | S51 | A" | 0.000 | 7.693 eV |
| ▸ | S52 | A' | 0.400 | 7.739 eV |
| ▸ | S53 | A" | 0.000 | 7.758 eV |
| ▸ | S54 | A" | 0.002 | 7.800 eV |
| ▸ | S55 | A' | 0.299 | 7.802 eV |
| ▸ | S56 | A" | 0.000 | 7.813 eV |
| ▸ | S57 | A" | 0.001 | 7.911 eV |
| ▸ | S58 | A' | 0.090 | 7.923 eV |
| ▸ | S59 | A' | 0.044 | 7.971 eV |
| ▸ | S60 | A" | 0.000 | 7.972 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -25103.64
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 19:28:19
Added 2026-09-10 20:59:24
Legacy ID None
System
Full Name Benzo[b]perylene
Short Name benzo(b)perylene
PubChem CID 67455
Formula C24H14
Mass 302.4 u
Point Group Cs
Orientation xy
Aliases hexacyclo[11.9.1.1^{14,18}.0^{3,8}.0^{9,23}.0^{22,24}]tetracosa-1,3,5,7,9(23),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 |
|---|---|---|---|---|---|---|---|
| 1582 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix