TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.001 | 4.074 eV |
| ▸ | S2 | A' | 0.348 | 4.229 eV |
| ▸ | S3 | A' | 0.001 | 4.915 eV |
| ▸ | S4 | A' | 0.016 | 5.120 eV |
| ▸ | S5 | A' | 0.525 | 5.362 eV |
| ▸ | S6 | A' | 0.008 | 5.624 eV |
| ▸ | S7 | A' | 0.021 | 5.913 eV |
| ▸ | S8 | A' | 1.240 | 5.982 eV |
| ▸ | S9 | A' | 0.096 | 6.006 eV |
| ▸ | S10 | A' | 0.003 | 6.240 eV |
| ▸ | S11 | A" | 0.000 | 6.630 eV |
| ▸ | S12 | A' | 0.013 | 6.632 eV |
| ▸ | S13 | A" | 0.002 | 6.750 eV |
| ▸ | S14 | A" | 0.000 | 6.832 eV |
| ▸ | S15 | A' | 0.041 | 6.835 eV |
| ▸ | S16 | A" | 0.001 | 6.906 eV |
| ▸ | S17 | A' | 0.006 | 6.972 eV |
| ▸ | S18 | A" | 0.000 | 7.047 eV |
| ▸ | S19 | A' | 1.481 | 7.176 eV |
| ▸ | S20 | A' | 0.051 | 7.234 eV |
| ▸ | S21 | A" | 0.000 | 7.337 eV |
| ▸ | S22 | A" | 0.002 | 7.436 eV |
| ▸ | S23 | A" | 0.001 | 7.565 eV |
| ▸ | S24 | A" | 0.000 | 7.588 eV |
| ▸ | S25 | A' | 0.006 | 7.630 eV |
| ▸ | S26 | A" | 0.000 | 7.698 eV |
| ▸ | S27 | A' | 1.370 | 7.699 eV |
| ▸ | S28 | A" | 0.002 | 7.714 eV |
| ▸ | S29 | A" | 0.009 | 7.800 eV |
| ▸ | S30 | A" | 0.000 | 7.810 eV |
| ▸ | S31 | A' | 0.223 | 7.834 eV |
| ▸ | S32 | A" | 0.000 | 7.903 eV |
| ▸ | S33 | A' | 0.047 | 7.907 eV |
| ▸ | S34 | A" | 0.000 | 7.944 eV |
| ▸ | S35 | A' | 0.028 | 7.985 eV |
| ▸ | S36 | A" | 0.000 | 8.069 eV |
| ▸ | S37 | A" | 0.001 | 8.075 eV |
| ▸ | S38 | A" | 0.001 | 8.153 eV |
| ▸ | S39 | A' | 0.039 | 8.171 eV |
| ▸ | S40 | A" | 0.009 | 8.211 eV |
| ▸ | S41 | A' | 0.136 | 8.254 eV |
| ▸ | S42 | A' | 0.008 | 8.386 eV |
| ▸ | S43 | A" | 0.000 | 8.418 eV |
| ▸ | S44 | A" | 0.000 | 8.461 eV |
| ▸ | S45 | A" | 0.001 | 8.488 eV |
| ▸ | S46 | A' | 0.108 | 8.497 eV |
| ▸ | S47 | A" | 0.000 | 8.504 eV |
| ▸ | S48 | A" | 0.000 | 8.581 eV |
| ▸ | S49 | A" | 0.005 | 8.591 eV |
| ▸ | S50 | A" | 0.000 | 8.603 eV |
| ▸ | S51 | A" | 0.000 | 8.703 eV |
| ▸ | S52 | A" | 0.000 | 8.722 eV |
| ▸ | S53 | A' | 0.159 | 8.741 eV |
| ▸ | S54 | A" | 0.002 | 8.795 eV |
| ▸ | S55 | A" | 0.001 | 8.815 eV |
| ▸ | S56 | A' | 0.096 | 8.826 eV |
| ▸ | S57 | A" | 0.001 | 8.857 eV |
| ▸ | S58 | A" | 0.000 | 8.875 eV |
| ▸ | S59 | A" | 0.000 | 8.898 eV |
| ▸ | S60 | A' | 0.098 | 8.905 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -17812.77
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 09:52:20
Added 2026-09-10 20:04:51
Legacy ID None
System
Full Name 4-Methylpyrene
Short Name 4-methylpyrene
PubChem CID 18784
Formula C17H12
Mass 216.3 u
Point Group Cs
Orientation xy
Aliases
4-Methylpyren
Pyrene, 4-methyl-
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 |
|---|---|---|---|---|---|---|---|
| 1351 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix