TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.758 | 3.262 eV |
| ▸ | S2 | A' | 0.000 | 4.004 eV |
| ▸ | S3 | A' | 0.010 | 4.376 eV |
| ▸ | S4 | A' | 0.003 | 4.385 eV |
| ▸ | S5 | A' | 0.006 | 4.643 eV |
| ▸ | S6 | A' | 0.023 | 4.898 eV |
| ▸ | S7 | A' | 0.000 | 4.996 eV |
| ▸ | S8 | A' | 0.014 | 5.127 eV |
| ▸ | S9 | A" | 0.000 | 5.423 eV |
| ▸ | S10 | A' | 0.705 | 5.729 eV |
| ▸ | S11 | A' | 0.023 | 5.780 eV |
| ▸ | S12 | A' | 0.112 | 6.041 eV |
| ▸ | S13 | A" | 0.000 | 6.071 eV |
| ▸ | S14 | A' | 0.009 | 6.158 eV |
| ▸ | S15 | A' | 0.002 | 6.186 eV |
| ▸ | S16 | A' | 0.150 | 6.270 eV |
| ▸ | S17 | A" | 0.000 | 6.277 eV |
| ▸ | S18 | A" | 0.000 | 6.310 eV |
| ▸ | S19 | A' | 0.094 | 6.405 eV |
| ▸ | S20 | A" | 0.000 | 6.497 eV |
| ▸ | S21 | A' | 1.060 | 6.532 eV |
| ▸ | S22 | A' | 0.052 | 6.615 eV |
| ▸ | S23 | A' | 0.137 | 6.665 eV |
| ▸ | S24 | A" | 0.000 | 6.743 eV |
| ▸ | S25 | A' | 0.503 | 6.751 eV |
| ▸ | S26 | A' | 0.067 | 6.778 eV |
| ▸ | S27 | A" | 0.001 | 6.939 eV |
| ▸ | S28 | A' | 0.070 | 6.950 eV |
| ▸ | S29 | A" | 0.000 | 7.060 eV |
| ▸ | S30 | A' | 0.196 | 7.069 eV |
| ▸ | S31 | A' | 0.060 | 7.104 eV |
| ▸ | S32 | A' | 0.166 | 7.148 eV |
| ▸ | S33 | A' | 0.500 | 7.198 eV |
| ▸ | S34 | A" | 0.000 | 7.205 eV |
| ▸ | S35 | A' | 0.426 | 7.244 eV |
| ▸ | S36 | A" | 0.005 | 7.253 eV |
| ▸ | S37 | A" | 0.000 | 7.315 eV |
| ▸ | S38 | A" | 0.000 | 7.322 eV |
| ▸ | S39 | A' | 0.016 | 7.359 eV |
| ▸ | S40 | A' | 0.661 | 7.366 eV |
| ▸ | S41 | A" | 0.000 | 7.388 eV |
| ▸ | S42 | A" | 0.000 | 7.438 eV |
| ▸ | S43 | A' | 0.513 | 7.459 eV |
| ▸ | S44 | A" | 0.000 | 7.536 eV |
| ▸ | S45 | A" | 0.002 | 7.549 eV |
| ▸ | S46 | A' | 0.020 | 7.624 eV |
| ▸ | S47 | A' | 0.832 | 7.662 eV |
| ▸ | S48 | A" | 0.001 | 7.673 eV |
| ▸ | S49 | A" | 0.000 | 7.709 eV |
| ▸ | S50 | A" | 0.000 | 7.788 eV |
| ▸ | S51 | A" | 0.006 | 7.798 eV |
| ▸ | S52 | A' | 0.237 | 7.837 eV |
| ▸ | S53 | A" | 0.001 | 7.870 eV |
| ▸ | S54 | A" | 0.001 | 7.897 eV |
| ▸ | S55 | A" | 0.000 | 7.945 eV |
| ▸ | S56 | A' | 0.006 | 8.012 eV |
| ▸ | S57 | A" | 0.003 | 8.083 eV |
| ▸ | S58 | A" | 0.000 | 8.096 eV |
| ▸ | S59 | A" | 0.001 | 8.120 eV |
| ▸ | S60 | A" | 0.000 | 8.134 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -22995.20
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 15:30:31
Added 2026-09-10 19:55:36
Legacy ID None
System
Full Name 3-Ethynylperylene
Short Name 3-ethynylperylene
PubChem CID 125532
Formula C22H12
Mass 276.3 u
Point Group Cs
Orientation xy
Aliases
3-Ethynyl perylene
Perylene, 3-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 |
|---|---|---|---|---|---|---|---|
| 1299 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix