TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.047 | 3.358 eV |
| ▸ | S2 | A' | 0.094 | 3.850 eV |
| ▸ | S3 | A' | 0.264 | 4.097 eV |
| ▸ | S4 | A' | 0.013 | 4.672 eV |
| ▸ | S5 | A' | 0.252 | 4.734 eV |
| ▸ | S6 | A' | 0.031 | 4.900 eV |
| ▸ | S7 | A' | 0.359 | 5.043 eV |
| ▸ | S8 | A' | 0.028 | 5.228 eV |
| ▸ | S9 | A' | 0.126 | 5.456 eV |
| ▸ | S10 | A' | 0.030 | 5.603 eV |
| ▸ | S11 | A' | 0.267 | 5.708 eV |
| ▸ | S12 | A' | 0.343 | 5.773 eV |
| ▸ | S13 | A' | 0.272 | 5.808 eV |
| ▸ | S14 | A" | 0.000 | 6.026 eV |
| ▸ | S15 | A' | 0.428 | 6.053 eV |
| ▸ | S16 | A' | 0.238 | 6.214 eV |
| ▸ | S17 | A' | 0.213 | 6.283 eV |
| ▸ | S18 | A" | 0.000 | 6.367 eV |
| ▸ | S19 | A' | 0.132 | 6.504 eV |
| ▸ | S20 | A' | 0.381 | 6.579 eV |
| ▸ | S21 | A' | 0.056 | 6.684 eV |
| ▸ | S22 | A' | 0.194 | 6.734 eV |
| ▸ | S23 | A' | 0.017 | 6.818 eV |
| ▸ | S24 | A' | 0.588 | 6.867 eV |
| ▸ | S25 | A' | 0.024 | 6.948 eV |
| ▸ | S26 | A" | 0.000 | 6.953 eV |
| ▸ | S27 | A' | 0.352 | 7.163 eV |
| ▸ | S28 | A" | 0.000 | 7.174 eV |
| ▸ | S29 | A" | 0.002 | 7.181 eV |
| ▸ | S30 | A' | 0.059 | 7.187 eV |
| ▸ | S31 | A" | 0.000 | 7.203 eV |
| ▸ | S32 | A" | 0.000 | 7.248 eV |
| ▸ | S33 | A' | 1.390 | 7.282 eV |
| ▸ | S34 | A" | 0.000 | 7.431 eV |
| ▸ | S35 | A' | 0.088 | 7.436 eV |
| ▸ | S36 | A' | 0.048 | 7.468 eV |
| ▸ | S37 | A" | 0.001 | 7.484 eV |
| ▸ | S38 | A' | 0.018 | 7.495 eV |
| ▸ | S39 | A" | 0.002 | 7.497 eV |
| ▸ | S40 | A" | 0.000 | 7.501 eV |
| ▸ | S41 | A" | 0.001 | 7.555 eV |
| ▸ | S42 | A' | 0.017 | 7.603 eV |
| ▸ | S43 | A" | 0.000 | 7.653 eV |
| ▸ | S44 | A" | 0.011 | 7.674 eV |
| ▸ | S45 | A" | 0.000 | 7.688 eV |
| ▸ | S46 | A" | 0.000 | 7.746 eV |
| ▸ | S47 | A" | 0.001 | 7.812 eV |
| ▸ | S48 | A' | 0.036 | 7.815 eV |
| ▸ | S49 | A' | 0.163 | 7.825 eV |
| ▸ | S50 | A" | 0.000 | 7.868 eV |
| ▸ | S51 | A" | 0.000 | 7.890 eV |
| ▸ | S52 | A" | 0.000 | 7.944 eV |
| ▸ | S53 | A" | 0.003 | 7.970 eV |
| ▸ | S54 | A' | 0.090 | 7.974 eV |
| ▸ | S55 | A' | 0.099 | 8.008 eV |
| ▸ | S56 | A" | 0.001 | 8.054 eV |
| ▸ | S57 | A" | 0.000 | 8.069 eV |
| ▸ | S58 | A' | 0.096 | 8.113 eV |
| ▸ | S59 | A" | 0.001 | 8.138 eV |
| ▸ | S60 | A' | 0.102 | 8.138 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -22996.83
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 15:35:58
Added 2026-09-10 21:00:11
Legacy ID None
System
Full Name Benzo[l]cyclopenta[cd]pyrene
Short Name benzo(l)cyclopenta(cd)pyrene
PubChem CID 124239
Formula C22H12
Mass 276.3 u
Point Group Cs
Orientation xy
Aliases
CP-B(e)P
hexacyclo[16.3.1.0^{4,21}.0^{7,20}.0^{8,13}.0^{14,19}]docosa-1(22),2,4(21),5,7(20),8,10,12,14,16,18-undecaene
Naphtho[1,2,3,4-mno]acephenanthrylene
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 |
|---|---|---|---|---|---|---|---|
| 1585 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix