TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | B1 | 0.003 | 3.916 eV |
| ▸ | S2 | A1 | 0.201 | 4.209 eV |
| ▸ | S3 | B1 | 0.003 | 4.842 eV |
| ▸ | S4 | B1 | 0.277 | 5.154 eV |
| ▸ | S5 | B1 | 0.167 | 5.205 eV |
| ▸ | S6 | A1 | 2.089 | 5.408 eV |
| ▸ | S7 | A1 | 0.013 | 5.547 eV |
| ▸ | S8 | A2 | 0.000 | 5.798 eV |
| ▸ | S9 | B1 | 0.004 | 5.861 eV |
| ▸ | S10 | A1 | 0.037 | 5.867 eV |
| ▸ | S11 | A1 | 0.169 | 6.221 eV |
| ▸ | S12 | A2 | 0.000 | 6.443 eV |
| ▸ | S13 | A1 | 0.000 | 6.461 eV |
| ▸ | S14 | B2 | 0.000 | 6.495 eV |
| ▸ | S15 | A1 | 0.026 | 6.562 eV |
| ▸ | S16 | B1 | 0.008 | 6.568 eV |
| ▸ | S17 | B2 | 0.000 | 6.754 eV |
| ▸ | S18 | B1 | 0.011 | 6.862 eV |
| ▸ | S19 | B1 | 0.000 | 6.875 eV |
| ▸ | S20 | A2 | 0.000 | 6.897 eV |
| ▸ | S21 | A2 | 0.000 | 6.980 eV |
| ▸ | S22 | B1 | 0.002 | 7.001 eV |
| ▸ | S23 | A1 | 1.246 | 7.140 eV |
| ▸ | S24 | B2 | 0.001 | 7.142 eV |
| ▸ | S25 | A2 | 0.000 | 7.189 eV |
| ▸ | S26 | A2 | 0.000 | 7.284 eV |
| ▸ | S27 | A1 | 0.288 | 7.311 eV |
| ▸ | S28 | B2 | 0.000 | 7.442 eV |
| ▸ | S29 | B2 | 0.000 | 7.550 eV |
| ▸ | S30 | A1 | 0.123 | 7.676 eV |
| ▸ | S31 | B2 | 0.004 | 7.677 eV |
| ▸ | S32 | A2 | 0.000 | 7.685 eV |
| ▸ | S33 | A2 | 0.000 | 7.787 eV |
| ▸ | S34 | B1 | 1.494 | 7.803 eV |
| ▸ | S35 | B1 | 0.004 | 7.833 eV |
| ▸ | S36 | B2 | 0.000 | 7.852 eV |
| ▸ | S37 | A2 | 0.000 | 7.859 eV |
| ▸ | S38 | B2 | 0.000 | 7.886 eV |
| ▸ | S39 | B2 | 0.000 | 7.915 eV |
| ▸ | S40 | A1 | 0.007 | 7.954 eV |
| ▸ | S41 | A1 | 0.064 | 8.013 eV |
| ▸ | S42 | B2 | 0.000 | 8.137 eV |
| ▸ | S43 | A1 | 0.000 | 8.137 eV |
| ▸ | S44 | A2 | 0.000 | 8.139 eV |
| ▸ | S45 | A2 | 0.000 | 8.162 eV |
| ▸ | S46 | B2 | 0.013 | 8.214 eV |
| ▸ | S47 | B1 | 0.019 | 8.220 eV |
| ▸ | S48 | A2 | 0.000 | 8.337 eV |
| ▸ | S49 | A2 | 0.000 | 8.356 eV |
| ▸ | S50 | A1 | 0.327 | 8.395 eV |
| ▸ | S51 | B2 | 0.022 | 8.428 eV |
| ▸ | S52 | A2 | 0.000 | 8.474 eV |
| ▸ | S53 | A1 | 0.038 | 8.481 eV |
| ▸ | S54 | B2 | 0.010 | 8.505 eV |
| ▸ | S55 | B1 | 0.015 | 8.527 eV |
| ▸ | S56 | B2 | 0.000 | 8.548 eV |
| ▸ | S57 | A2 | 0.000 | 8.605 eV |
| ▸ | S58 | B2 | 0.004 | 8.625 eV |
| ▸ | S59 | A2 | 0.000 | 8.631 eV |
| ▸ | S60 | A1 | 0.001 | 8.633 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -18815.10
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 10:08:20
Added 2026-09-10 19:40:27
Legacy ID None
System
Full Name 2-Ethynylpyrene
Short Name 2-ethynylpyrene
PubChem CID 10846871
Formula C18H10
Mass 226.3 u
Point Group C2v
Orientation zx
Aliases Pyrene, 2-ethynyl-
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 |
|---|---|---|---|---|---|---|---|
| 1215 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix