TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.010 | 4.046 eV |
| ▸ | S2 | A' | 0.394 | 4.156 eV |
| ▸ | S3 | A' | 0.001 | 4.786 eV |
| ▸ | S4 | A' | 0.004 | 5.182 eV |
| ▸ | S5 | A' | 0.526 | 5.352 eV |
| ▸ | S6 | A' | 0.005 | 5.618 eV |
| ▸ | S7 | A' | 0.018 | 5.887 eV |
| ▸ | S8 | A' | 1.162 | 5.982 eV |
| ▸ | S9 | A' | 0.161 | 6.024 eV |
| ▸ | S10 | A' | 0.080 | 6.162 eV |
| ▸ | S11 | A" | 0.000 | 6.584 eV |
| ▸ | S12 | A' | 0.001 | 6.666 eV |
| ▸ | S13 | A" | 0.003 | 6.676 eV |
| ▸ | S14 | A" | 0.000 | 6.842 eV |
| ▸ | S15 | A' | 0.029 | 6.845 eV |
| ▸ | S16 | A" | 0.002 | 6.853 eV |
| ▸ | S17 | A' | 0.002 | 6.961 eV |
| ▸ | S18 | A" | 0.000 | 7.033 eV |
| ▸ | S19 | A' | 1.510 | 7.184 eV |
| ▸ | S20 | A' | 0.000 | 7.191 eV |
| ▸ | S21 | A" | 0.000 | 7.333 eV |
| ▸ | S22 | A" | 0.000 | 7.360 eV |
| ▸ | S23 | A" | 0.000 | 7.504 eV |
| ▸ | S24 | A' | 0.020 | 7.579 eV |
| ▸ | S25 | A" | 0.001 | 7.613 eV |
| ▸ | S26 | A" | 0.000 | 7.627 eV |
| ▸ | S27 | A" | 0.000 | 7.726 eV |
| ▸ | S28 | A' | 1.182 | 7.749 eV |
| ▸ | S29 | A" | 0.000 | 7.773 eV |
| ▸ | S30 | A" | 0.004 | 7.833 eV |
| ▸ | S31 | A' | 0.340 | 7.853 eV |
| ▸ | S32 | A" | 0.003 | 7.875 eV |
| ▸ | S33 | A' | 0.013 | 7.899 eV |
| ▸ | S34 | A" | 0.000 | 7.910 eV |
| ▸ | S35 | A" | 0.003 | 7.980 eV |
| ▸ | S36 | A' | 0.041 | 8.036 eV |
| ▸ | S37 | A" | 0.000 | 8.046 eV |
| ▸ | S38 | A" | 0.000 | 8.066 eV |
| ▸ | S39 | A" | 0.007 | 8.180 eV |
| ▸ | S40 | A' | 0.170 | 8.182 eV |
| ▸ | S41 | A' | 0.029 | 8.210 eV |
| ▸ | S42 | A' | 0.037 | 8.386 eV |
| ▸ | S43 | A" | 0.002 | 8.407 eV |
| ▸ | S44 | A" | 0.001 | 8.447 eV |
| ▸ | S45 | A" | 0.001 | 8.464 eV |
| ▸ | S46 | A' | 0.069 | 8.487 eV |
| ▸ | S47 | A" | 0.001 | 8.518 eV |
| ▸ | S48 | A" | 0.001 | 8.526 eV |
| ▸ | S49 | A" | 0.005 | 8.566 eV |
| ▸ | S50 | A" | 0.001 | 8.627 eV |
| ▸ | S51 | A' | 0.074 | 8.706 eV |
| ▸ | S52 | A" | 0.001 | 8.751 eV |
| ▸ | S53 | A" | 0.000 | 8.789 eV |
| ▸ | S54 | A" | 0.001 | 8.812 eV |
| ▸ | S55 | A" | 0.001 | 8.828 eV |
| ▸ | S56 | A' | 0.197 | 8.856 eV |
| ▸ | S57 | A" | 0.000 | 8.898 eV |
| ▸ | S58 | A" | 0.001 | 8.910 eV |
| ▸ | S59 | A' | 0.096 | 8.911 eV |
| ▸ | S60 | A' | 0.036 | 8.937 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -17812.71
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 09:44:36
Added 2026-09-10 19:28:44
Legacy ID None
System
Full Name 1-Methylpyrene
Short Name 1-methylpyrene
PubChem CID 16932
Formula C17H12
Mass 216.3 u
Point Group Cs
Orientation yx
Aliases
1-Methyl pyrene
1-Methylpyren
3-Methylpyrene
METHYLPYRENE
Pyrene, 1-methyl-
Pyrene, 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 |
|---|---|---|---|---|---|---|---|
| 1153 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix