TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.146 | 3.970 eV |
| ▸ | S2 | A' | 0.324 | 4.115 eV |
| ▸ | S3 | A' | 0.004 | 4.649 eV |
| ▸ | S4 | A' | 0.021 | 5.248 eV |
| ▸ | S5 | A' | 0.455 | 5.332 eV |
| ▸ | S6 | A' | 0.012 | 5.584 eV |
| ▸ | S7 | A' | 0.376 | 5.837 eV |
| ▸ | S8 | A' | 0.071 | 5.871 eV |
| ▸ | S9 | A' | 0.411 | 6.052 eV |
| ▸ | S10 | A' | 0.582 | 6.118 eV |
| ▸ | S11 | A" | 0.005 | 6.481 eV |
| ▸ | S12 | A' | 0.023 | 6.588 eV |
| ▸ | S13 | A" | 0.003 | 6.672 eV |
| ▸ | S14 | A" | 0.000 | 6.721 eV |
| ▸ | S15 | A" | 0.000 | 6.770 eV |
| ▸ | S16 | A' | 0.100 | 6.833 eV |
| ▸ | S17 | A' | 0.008 | 6.932 eV |
| ▸ | S18 | A" | 0.000 | 7.023 eV |
| ▸ | S19 | A" | 0.001 | 7.043 eV |
| ▸ | S20 | A' | 0.209 | 7.079 eV |
| ▸ | S21 | A' | 1.169 | 7.176 eV |
| ▸ | S22 | A" | 0.004 | 7.232 eV |
| ▸ | S23 | A" | 0.000 | 7.366 eV |
| ▸ | S24 | A' | 0.069 | 7.418 eV |
| ▸ | S25 | A" | 0.001 | 7.556 eV |
| ▸ | S26 | A" | 0.000 | 7.612 eV |
| ▸ | S27 | A' | 0.494 | 7.622 eV |
| ▸ | S28 | A" | 0.005 | 7.633 eV |
| ▸ | S29 | A" | 0.000 | 7.687 eV |
| ▸ | S30 | A' | 0.827 | 7.741 eV |
| ▸ | S31 | A" | 0.004 | 7.747 eV |
| ▸ | S32 | A" | 0.015 | 7.823 eV |
| ▸ | S33 | A' | 0.179 | 7.829 eV |
| ▸ | S34 | A" | 0.000 | 7.854 eV |
| ▸ | S35 | A' | 0.022 | 7.929 eV |
| ▸ | S36 | A" | 0.005 | 7.960 eV |
| ▸ | S37 | A" | 0.001 | 8.038 eV |
| ▸ | S38 | A' | 0.272 | 8.094 eV |
| ▸ | S39 | A" | 0.001 | 8.097 eV |
| ▸ | S40 | A" | 0.001 | 8.123 eV |
| ▸ | S41 | A" | 0.001 | 8.182 eV |
| ▸ | S42 | A' | 0.068 | 8.227 eV |
| ▸ | S43 | A' | 0.025 | 8.311 eV |
| ▸ | S44 | A" | 0.000 | 8.312 eV |
| ▸ | S45 | A" | 0.000 | 8.371 eV |
| ▸ | S46 | A' | 0.038 | 8.403 eV |
| ▸ | S47 | A" | 0.000 | 8.435 eV |
| ▸ | S48 | A' | 0.126 | 8.538 eV |
| ▸ | S49 | A" | 0.000 | 8.540 eV |
| ▸ | S50 | A" | 0.000 | 8.551 eV |
| ▸ | S51 | A" | 0.005 | 8.598 eV |
| ▸ | S52 | A' | 0.020 | 8.622 eV |
| ▸ | S53 | A' | 0.015 | 8.694 eV |
| ▸ | S54 | A" | 0.001 | 8.700 eV |
| ▸ | S55 | A" | 0.012 | 8.708 eV |
| ▸ | S56 | A" | 0.000 | 8.753 eV |
| ▸ | S57 | A" | 0.001 | 8.766 eV |
| ▸ | S58 | A" | 0.000 | 8.787 eV |
| ▸ | S59 | A" | 0.000 | 8.802 eV |
| ▸ | S60 | A" | 0.002 | 8.867 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -19859.62
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 10:37:37
Added 2026-09-10 19:26:56
Legacy ID None
System
Full Name 1-Methoxypyrene
Short Name 1-methoxypyrene
PubChem CID 160236
Formula C17H12O
Mass 232.3 u
Point Group Cs
Orientation xy
Aliases
Methoxy pyrene
Methyl-1-pyrenyl ether
Pyrene, 1-methoxy-
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 |
|---|---|---|---|---|---|---|---|
| 1144 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix