TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.006 | 4.029 eV |
| ▸ | S2 | A' | 0.416 | 4.150 eV |
| ▸ | S3 | A' | 0.001 | 4.804 eV |
| ▸ | S4 | A' | 0.001 | 5.161 eV |
| ▸ | S5 | A' | 0.532 | 5.341 eV |
| ▸ | S6 | A' | 0.000 | 5.608 eV |
| ▸ | S7 | A' | 0.078 | 5.875 eV |
| ▸ | S8 | A' | 0.731 | 5.925 eV |
| ▸ | S9 | A' | 0.354 | 6.003 eV |
| ▸ | S10 | A' | 0.237 | 6.094 eV |
| ▸ | S11 | A" | 0.000 | 6.324 eV |
| ▸ | S12 | A" | 0.000 | 6.564 eV |
| ▸ | S13 | A' | 0.015 | 6.633 eV |
| ▸ | S14 | A' | 0.028 | 6.814 eV |
| ▸ | S15 | A" | 0.000 | 6.862 eV |
| ▸ | S16 | A' | 0.014 | 6.914 eV |
| ▸ | S17 | A" | 0.000 | 6.922 eV |
| ▸ | S18 | A" | 0.000 | 7.043 eV |
| ▸ | S19 | A' | 0.121 | 7.074 eV |
| ▸ | S20 | A" | 0.000 | 7.153 eV |
| ▸ | S21 | A' | 1.217 | 7.167 eV |
| ▸ | S22 | A" | 0.000 | 7.315 eV |
| ▸ | S23 | A" | 0.001 | 7.363 eV |
| ▸ | S24 | A' | 0.145 | 7.427 eV |
| ▸ | S25 | A" | 0.000 | 7.473 eV |
| ▸ | S26 | A' | 0.343 | 7.596 eV |
| ▸ | S27 | A" | 0.001 | 7.612 eV |
| ▸ | S28 | A" | 0.000 | 7.716 eV |
| ▸ | S29 | A' | 1.071 | 7.764 eV |
| ▸ | S30 | A" | 0.000 | 7.780 eV |
| ▸ | S31 | A' | 0.114 | 7.856 eV |
| ▸ | S32 | A" | 0.009 | 7.857 eV |
| ▸ | S33 | A" | 0.001 | 7.863 eV |
| ▸ | S34 | A' | 0.082 | 7.900 eV |
| ▸ | S35 | A" | 0.000 | 7.940 eV |
| ▸ | S36 | A" | 0.000 | 7.976 eV |
| ▸ | S37 | A" | 0.001 | 8.055 eV |
| ▸ | S38 | A" | 0.000 | 8.082 eV |
| ▸ | S39 | A' | 0.175 | 8.109 eV |
| ▸ | S40 | A" | 0.000 | 8.151 eV |
| ▸ | S41 | A' | 0.036 | 8.178 eV |
| ▸ | S42 | A' | 0.024 | 8.234 eV |
| ▸ | S43 | A" | 0.001 | 8.250 eV |
| ▸ | S44 | A' | 0.013 | 8.306 eV |
| ▸ | S45 | A" | 0.002 | 8.321 eV |
| ▸ | S46 | A' | 0.005 | 8.384 eV |
| ▸ | S47 | A" | 0.001 | 8.409 eV |
| ▸ | S48 | A" | 0.003 | 8.481 eV |
| ▸ | S49 | A' | 0.134 | 8.554 eV |
| ▸ | S50 | A" | 0.003 | 8.575 eV |
| ▸ | S51 | A" | 0.000 | 8.589 eV |
| ▸ | S52 | A" | 0.000 | 8.611 eV |
| ▸ | S53 | A' | 0.018 | 8.661 eV |
| ▸ | S54 | A" | 0.000 | 8.681 eV |
| ▸ | S55 | A" | 0.003 | 8.710 eV |
| ▸ | S56 | A" | 0.000 | 8.749 eV |
| ▸ | S57 | A" | 0.002 | 8.827 eV |
| ▸ | S58 | A" | 0.000 | 8.850 eV |
| ▸ | S59 | A' | 0.054 | 8.884 eV |
| ▸ | S60 | A" | 0.000 | 8.893 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -29250.33
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 10:49:18
Added 2026-09-10 19:23:44
Legacy ID None
System
Full Name 1-Chloropyrene
Short Name 1-chloropyrene
PubChem CID 36730
Formula C16H9Cl
Mass 236.7 u
Point Group Cs
Orientation xy
Aliases
3-Chloropyrene
chloropyrene
Pyrene, 1-chloro-
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 |
|---|---|---|---|---|---|---|---|
| 1128 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix