TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.224 | 3.870 eV |
| ▸ | S2 | — | 0.173 | 3.876 eV |
| ▸ | S3 | — | 0.129 | 4.016 eV |
| ▸ | S4 | — | 0.004 | 4.817 eV |
| ▸ | S5 | — | 0.013 | 4.917 eV |
| ▸ | S6 | — | 0.428 | 5.173 eV |
| ▸ | S7 | — | 0.062 | 5.379 eV |
| ▸ | S8 | — | 0.106 | 5.648 eV |
| ▸ | S9 | — | 0.118 | 5.829 eV |
| ▸ | S10 | — | 0.114 | 5.877 eV |
| ▸ | S11 | — | 0.003 | 5.932 eV |
| ▸ | S12 | — | 0.949 | 6.008 eV |
| ▸ | S13 | — | 0.000 | 6.302 eV |
| ▸ | S14 | — | 0.003 | 6.436 eV |
| ▸ | S15 | — | 0.072 | 6.475 eV |
| ▸ | S16 | — | 0.016 | 6.591 eV |
| ▸ | S17 | — | 0.039 | 6.671 eV |
| ▸ | S18 | — | 0.004 | 6.754 eV |
| ▸ | S19 | — | 0.031 | 6.777 eV |
| ▸ | S20 | — | 0.002 | 6.929 eV |
| ▸ | S21 | — | 0.098 | 6.997 eV |
| ▸ | S22 | — | 1.028 | 7.060 eV |
| ▸ | S23 | — | 0.003 | 7.135 eV |
| ▸ | S24 | — | 0.002 | 7.137 eV |
| ▸ | S25 | — | 0.001 | 7.311 eV |
| ▸ | S26 | — | 0.150 | 7.372 eV |
| ▸ | S27 | — | 0.032 | 7.400 eV |
| ▸ | S28 | — | 0.057 | 7.472 eV |
| ▸ | S29 | — | 0.254 | 7.565 eV |
| ▸ | S30 | — | 0.726 | 7.589 eV |
| ▸ | S31 | — | 0.003 | 7.643 eV |
| ▸ | S32 | — | 0.174 | 7.687 eV |
| ▸ | S33 | — | 0.072 | 7.716 eV |
| ▸ | S34 | — | 0.007 | 7.777 eV |
| ▸ | S35 | — | 0.070 | 7.792 eV |
| ▸ | S36 | — | 0.035 | 7.831 eV |
| ▸ | S37 | — | 0.031 | 7.854 eV |
| ▸ | S38 | — | 0.003 | 7.869 eV |
| ▸ | S39 | — | 0.023 | 7.905 eV |
| ▸ | S40 | — | 0.035 | 7.913 eV |
| ▸ | S41 | — | 0.016 | 7.929 eV |
| ▸ | S42 | — | 0.016 | 7.947 eV |
| ▸ | S43 | — | 0.060 | 8.079 eV |
| ▸ | S44 | — | 0.012 | 8.091 eV |
| ▸ | S45 | — | 0.166 | 8.121 eV |
| ▸ | S46 | — | 0.103 | 8.169 eV |
| ▸ | S47 | — | 0.339 | 8.214 eV |
| ▸ | S48 | — | 0.043 | 8.243 eV |
| ▸ | S49 | — | 0.016 | 8.272 eV |
| ▸ | S50 | — | 0.060 | 8.344 eV |
| ▸ | S51 | — | 0.009 | 8.362 eV |
| ▸ | S52 | — | 0.001 | 8.378 eV |
| ▸ | S53 | — | 0.003 | 8.452 eV |
| ▸ | S54 | — | 0.008 | 8.466 eV |
| ▸ | S55 | — | 0.006 | 8.502 eV |
| ▸ | S56 | — | 0.012 | 8.533 eV |
| ▸ | S57 | — | 0.022 | 8.583 eV |
| ▸ | S58 | — | 0.002 | 8.603 eV |
| ▸ | S59 | — | 0.002 | 8.671 eV |
| ▸ | S60 | — | 0.000 | 8.690 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -20896.83
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 11:50:04
Added 2026-09-10 19:21:22
Legacy ID None
System
Full Name 1-Pyren-1-ylethanone
Short Name 1-acetylpyrene
PubChem CID 96251
Formula C18H12O
Mass 244.3 u
Point Group C1
Orientation xy
Aliases
acetylpyrene
Ethanone, 1-(1-pyrenyl)-
KETONE, METHYL 1-PYRENYL
METHYL 1-PYRENYL KETONE
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 |
|---|---|---|---|---|---|---|---|
| 1115 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix