TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES
| ▸ | S1 | A" | 0.000 | 4.052 eV |
| ▸ | S2 | A' | 0.341 | 4.225 eV |
| ▸ | S3 | A" | 0.000 | 4.843 eV |
| ▸ | S4 | A" | 0.015 | 5.183 eV |
| ▸ | S5 | A" | 0.477 | 5.353 eV |
| ▸ | S6 | A' | 0.001 | 5.602 eV |
| ▸ | S7 | A' | 0.008 | 5.857 eV |
| ▸ | S8 | A' | 1.673 | 5.940 eV |
| ▸ | S9 | A" | 0.000 | 5.987 eV |
| ▸ | S10 | A' | 0.007 | 6.261 eV |
| ▸ | S11 | A' | 0.000 | 6.606 eV |
| ▸ | S12 | A' | 0.001 | 6.664 eV |
| ▸ | S13 | A" | 0.000 | 6.803 eV |
| ▸ | S14 | A" | 0.001 | 6.842 eV |
| ▸ | S15 | A" | 0.001 | 6.863 eV |
| ▸ | S16 | A" | 0.000 | 6.881 eV |
| ▸ | S17 | A" | 0.000 | 7.007 eV |
| ▸ | S18 | A' | 0.000 | 7.048 eV |
| ▸ | S19 | A' | 1.604 | 7.170 eV |
| ▸ | S20 | A" | 0.000 | 7.280 eV |
| ▸ | S21 | A" | 0.000 | 7.399 eV |
| ▸ | S22 | A" | 0.000 | 7.444 eV |
| ▸ | S23 | A' | 0.000 | 7.499 eV |
| ▸ | S24 | A" | 0.014 | 7.540 eV |
| ▸ | S25 | A" | 0.000 | 7.663 eV |
| ▸ | S26 | A' | 0.001 | 7.670 eV |
| ▸ | S27 | A' | 0.001 | 7.691 eV |
| ▸ | S28 | A' | 0.000 | 7.741 eV |
| ▸ | S29 | A' | 0.016 | 7.756 eV |
| ▸ | S30 | A' | 0.002 | 7.768 eV |
| ▸ | S31 | A" | 1.510 | 7.784 eV |
| ▸ | S32 | A' | 0.028 | 7.815 eV |
| ▸ | S33 | A" | 0.007 | 7.864 eV |
| ▸ | S34 | A" | 0.001 | 7.920 eV |
| ▸ | S35 | A' | 0.009 | 8.012 eV |
| ▸ | S36 | A" | 0.000 | 8.080 eV |
| ▸ | S37 | A' | 0.000 | 8.086 eV |
| ▸ | S38 | A' | 0.036 | 8.097 eV |
| ▸ | S39 | A" | 0.000 | 8.120 eV |
| ▸ | S40 | A' | 0.087 | 8.147 eV |
| ▸ | S41 | A' | 0.013 | 8.188 eV |
| ▸ | S42 | A' | 0.012 | 8.244 eV |
| ▸ | S43 | A" | 0.028 | 8.304 eV |
| ▸ | S44 | A" | 0.000 | 8.372 eV |
| ▸ | S45 | A" | 0.000 | 8.478 eV |
| ▸ | S46 | A' | 0.023 | 8.496 eV |
| ▸ | S47 | A' | 0.134 | 8.507 eV |
| ▸ | S48 | A' | 0.006 | 8.553 eV |
| ▸ | S49 | A" | 0.002 | 8.574 eV |
| ▸ | S50 | A' | 0.004 | 8.653 eV |
| ▸ | S51 | A" | 0.005 | 8.666 eV |
| ▸ | S52 | A" | 0.004 | 8.747 eV |
| ▸ | S53 | A' | 0.002 | 8.807 eV |
| ▸ | S54 | A" | 0.074 | 8.816 eV |
| ▸ | S55 | A' | 0.000 | 8.818 eV |
| ▸ | S56 | A' | 0.000 | 8.842 eV |
| ▸ | S57 | A" | 0.001 | 8.864 eV |
| ▸ | S58 | A' | 0.000 | 8.892 eV |
| ▸ | S59 | A' | 0.038 | 8.940 eV |
| ▸ | S60 | A' | 0.009 | 8.953 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -17812.73
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2025-11-21 09:33:24
Added 2026-09-10 19:43:11
Legacy ID None
System
Full Name 2-Methylpyrene
Short Name 2-methylpyrene
Formula C17H12
Mass 216.3 u
Point Group Cs
Orientation yz
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 |
|---|---|---|---|---|---|---|---|
| 1234 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix