TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.202 | 3.975 eV |
| ▸ | S2 | A' | 0.384 | 4.010 eV |
| ▸ | S3 | A' | 0.003 | 4.784 eV |
| ▸ | S4 | A' | 0.001 | 5.009 eV |
| ▸ | S5 | A' | 0.597 | 5.241 eV |
| ▸ | S6 | A' | 0.003 | 5.474 eV |
| ▸ | S7 | A" | 0.000 | 5.532 eV |
| ▸ | S8 | A' | 0.293 | 5.625 eV |
| ▸ | S9 | A' | 0.042 | 5.785 eV |
| ▸ | S10 | A' | 0.021 | 5.885 eV |
| ▸ | S11 | A' | 0.941 | 5.972 eV |
| ▸ | S12 | A" | 0.000 | 6.152 eV |
| ▸ | S13 | A" | 0.000 | 6.554 eV |
| ▸ | S14 | A' | 0.022 | 6.561 eV |
| ▸ | S15 | A' | 0.104 | 6.621 eV |
| ▸ | S16 | A' | 0.009 | 6.667 eV |
| ▸ | S17 | A' | 0.032 | 6.757 eV |
| ▸ | S18 | A" | 0.000 | 6.808 eV |
| ▸ | S19 | A" | 0.000 | 6.866 eV |
| ▸ | S20 | A' | 0.094 | 6.895 eV |
| ▸ | S21 | A" | 0.000 | 7.036 eV |
| ▸ | S22 | A" | 0.000 | 7.116 eV |
| ▸ | S23 | A' | 1.324 | 7.146 eV |
| ▸ | S24 | A" | 0.006 | 7.283 eV |
| ▸ | S25 | A' | 0.197 | 7.310 eV |
| ▸ | S26 | A" | 0.000 | 7.429 eV |
| ▸ | S27 | A' | 0.288 | 7.489 eV |
| ▸ | S28 | A' | 0.105 | 7.556 eV |
| ▸ | S29 | A" | 0.002 | 7.574 eV |
| ▸ | S30 | A" | 0.001 | 7.595 eV |
| ▸ | S31 | A" | 0.002 | 7.645 eV |
| ▸ | S32 | A' | 0.790 | 7.694 eV |
| ▸ | S33 | A" | 0.002 | 7.717 eV |
| ▸ | S34 | A" | 0.001 | 7.754 eV |
| ▸ | S35 | A" | 0.000 | 7.784 eV |
| ▸ | S36 | A" | 0.000 | 7.825 eV |
| ▸ | S37 | A" | 0.004 | 7.834 eV |
| ▸ | S38 | A' | 0.151 | 7.873 eV |
| ▸ | S39 | A" | 0.000 | 7.907 eV |
| ▸ | S40 | A' | 0.127 | 7.927 eV |
| ▸ | S41 | A" | 0.001 | 7.927 eV |
| ▸ | S42 | A' | 0.071 | 7.971 eV |
| ▸ | S43 | A" | 0.007 | 8.013 eV |
| ▸ | S44 | A" | 0.000 | 8.075 eV |
| ▸ | S45 | A' | 0.140 | 8.094 eV |
| ▸ | S46 | A" | 0.000 | 8.097 eV |
| ▸ | S47 | A' | 0.005 | 8.181 eV |
| ▸ | S48 | A" | 0.000 | 8.192 eV |
| ▸ | S49 | A" | 0.003 | 8.241 eV |
| ▸ | S50 | A' | 0.199 | 8.307 eV |
| ▸ | S51 | A" | 0.002 | 8.383 eV |
| ▸ | S52 | A" | 0.000 | 8.389 eV |
| ▸ | S53 | A' | 0.091 | 8.448 eV |
| ▸ | S54 | A" | 0.000 | 8.459 eV |
| ▸ | S55 | A" | 0.000 | 8.496 eV |
| ▸ | S56 | A" | 0.000 | 8.575 eV |
| ▸ | S57 | A" | 0.003 | 8.606 eV |
| ▸ | S58 | A' | 0.339 | 8.641 eV |
| ▸ | S59 | A" | 0.002 | 8.642 eV |
| ▸ | S60 | A" | 0.000 | 8.660 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -18815.09
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 10:10:10
Added 2026-09-10 19:24:54
Legacy ID None
System
Full Name 1-Ethynylpyrene
Short Name 1-ethynylpyrene
PubChem CID 154905
Formula C18H10
Mass 226.3 u
Point Group Cs
Orientation xy
Aliases
1-Ethynyl Pyrene
1-pyrenylethyne
ethynylpyrene
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 |
|---|---|---|---|---|---|---|---|
| 1133 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix