TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.013 | 4.036 eV |
| ▸ | S2 | — | 0.438 | 4.118 eV |
| ▸ | S3 | — | 0.001 | 4.848 eV |
| ▸ | S4 | — | 0.002 | 5.084 eV |
| ▸ | S5 | — | 0.550 | 5.327 eV |
| ▸ | S6 | — | 0.010 | 5.574 eV |
| ▸ | S7 | — | 0.152 | 5.792 eV |
| ▸ | S8 | — | 0.633 | 5.935 eV |
| ▸ | S9 | — | 0.283 | 5.977 eV |
| ▸ | S10 | — | 0.327 | 6.079 eV |
| ▸ | S11 | — | 0.001 | 6.319 eV |
| ▸ | S12 | — | 0.000 | 6.452 eV |
| ▸ | S13 | — | 0.001 | 6.638 eV |
| ▸ | S14 | — | 0.001 | 6.657 eV |
| ▸ | S15 | — | 0.012 | 6.766 eV |
| ▸ | S16 | — | 0.010 | 6.837 eV |
| ▸ | S17 | — | 0.002 | 6.864 eV |
| ▸ | S18 | — | 0.012 | 6.870 eV |
| ▸ | S19 | — | 0.007 | 6.905 eV |
| ▸ | S20 | — | 0.240 | 7.086 eV |
| ▸ | S21 | — | 0.081 | 7.145 eV |
| ▸ | S22 | — | 0.888 | 7.160 eV |
| ▸ | S23 | — | 0.058 | 7.268 eV |
| ▸ | S24 | — | 0.240 | 7.313 eV |
| ▸ | S25 | — | 0.011 | 7.511 eV |
| ▸ | S26 | — | 0.070 | 7.518 eV |
| ▸ | S27 | — | 0.023 | 7.567 eV |
| ▸ | S28 | — | 0.020 | 7.597 eV |
| ▸ | S29 | — | 0.378 | 7.614 eV |
| ▸ | S30 | — | 0.390 | 7.671 eV |
| ▸ | S31 | — | 0.195 | 7.724 eV |
| ▸ | S32 | — | 0.108 | 7.768 eV |
| ▸ | S33 | — | 0.068 | 7.788 eV |
| ▸ | S34 | — | 0.030 | 7.806 eV |
| ▸ | S35 | — | 0.007 | 7.852 eV |
| ▸ | S36 | — | 0.273 | 7.883 eV |
| ▸ | S37 | — | 0.002 | 7.927 eV |
| ▸ | S38 | — | 0.032 | 7.930 eV |
| ▸ | S39 | — | 0.010 | 7.943 eV |
| ▸ | S40 | — | 0.001 | 7.958 eV |
| ▸ | S41 | — | 0.024 | 7.984 eV |
| ▸ | S42 | — | 0.009 | 8.023 eV |
| ▸ | S43 | — | 0.041 | 8.080 eV |
| ▸ | S44 | — | 0.019 | 8.097 eV |
| ▸ | S45 | — | 0.005 | 8.123 eV |
| ▸ | S46 | — | 0.024 | 8.171 eV |
| ▸ | S47 | — | 0.157 | 8.185 eV |
| ▸ | S48 | — | 0.018 | 8.328 eV |
| ▸ | S49 | — | 0.073 | 8.341 eV |
| ▸ | S50 | — | 0.017 | 8.464 eV |
| ▸ | S51 | — | 0.020 | 8.484 eV |
| ▸ | S52 | — | 0.073 | 8.503 eV |
| ▸ | S53 | — | 0.007 | 8.545 eV |
| ▸ | S54 | — | 0.014 | 8.565 eV |
| ▸ | S55 | — | 0.013 | 8.607 eV |
| ▸ | S56 | — | 0.017 | 8.640 eV |
| ▸ | S57 | — | 0.025 | 8.686 eV |
| ▸ | S58 | — | 0.020 | 8.708 eV |
| ▸ | S59 | — | 0.002 | 8.714 eV |
| ▸ | S60 | — | 0.051 | 8.738 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -30319.97
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 12:16:36
Added 2026-09-10 19:20:34
Legacy ID None
System
Full Name 1-(Chloromethyl)pyrene
Short Name 1-(chloromethyl)pyrene
PubChem CID 97581
Formula C17H11Cl
Mass 250.7 u
Point Group C1
Orientation xy
Aliases Pyrene, 1-(chloromethyl)-
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 |
|---|---|---|---|---|---|---|---|
| 1112 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix