TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 1.059 | 3.717 eV |
| ▸ | S2 | — | 0.028 | 3.954 eV |
| ▸ | S3 | — | 0.091 | 4.544 eV |
| ▸ | S4 | — | 0.277 | 4.756 eV |
| ▸ | S5 | — | 0.003 | 4.856 eV |
| ▸ | S6 | — | 0.000 | 4.935 eV |
| ▸ | S7 | — | 0.002 | 4.945 eV |
| ▸ | S8 | — | 0.091 | 5.039 eV |
| ▸ | S9 | — | 0.173 | 5.158 eV |
| ▸ | S10 | — | 0.313 | 5.249 eV |
| ▸ | S11 | — | 0.070 | 5.432 eV |
| ▸ | S12 | — | 0.043 | 5.582 eV |
| ▸ | S13 | — | 0.023 | 5.616 eV |
| ▸ | S14 | — | 0.051 | 5.685 eV |
| ▸ | S15 | — | 1.027 | 5.912 eV |
| ▸ | S16 | — | 0.004 | 5.922 eV |
| ▸ | S17 | — | 0.013 | 5.966 eV |
| ▸ | S18 | — | 0.153 | 6.102 eV |
| ▸ | S19 | — | 0.146 | 6.207 eV |
| ▸ | S20 | — | 0.053 | 6.292 eV |
| ▸ | S21 | — | 0.133 | 6.440 eV |
| ▸ | S22 | — | 0.028 | 6.489 eV |
| ▸ | S23 | — | 0.035 | 6.534 eV |
| ▸ | S24 | — | 0.011 | 6.599 eV |
| ▸ | S25 | — | 0.005 | 6.627 eV |
| ▸ | S26 | — | 0.003 | 6.651 eV |
| ▸ | S27 | — | 0.026 | 6.706 eV |
| ▸ | S28 | — | 0.001 | 6.756 eV |
| ▸ | S29 | — | 0.332 | 6.854 eV |
| ▸ | S30 | — | 0.082 | 6.890 eV |
| ▸ | S31 | — | 0.041 | 6.903 eV |
| ▸ | S32 | — | 0.002 | 6.929 eV |
| ▸ | S33 | — | 0.003 | 6.992 eV |
| ▸ | S34 | — | 0.026 | 7.025 eV |
| ▸ | S35 | — | 0.007 | 7.063 eV |
| ▸ | S36 | — | 0.032 | 7.076 eV |
| ▸ | S37 | — | 0.063 | 7.105 eV |
| ▸ | S38 | — | 0.116 | 7.139 eV |
| ▸ | S39 | — | 0.007 | 7.167 eV |
| ▸ | S40 | — | 0.277 | 7.239 eV |
| ▸ | S41 | — | 0.051 | 7.275 eV |
| ▸ | S42 | — | 0.615 | 7.335 eV |
| ▸ | S43 | — | 0.148 | 7.376 eV |
| ▸ | S44 | — | 0.013 | 7.403 eV |
| ▸ | S45 | — | 0.017 | 7.433 eV |
| ▸ | S46 | — | 0.019 | 7.480 eV |
| ▸ | S47 | — | 0.013 | 7.530 eV |
| ▸ | S48 | — | 0.005 | 7.550 eV |
| ▸ | S49 | — | 0.009 | 7.554 eV |
| ▸ | S50 | — | 0.008 | 7.585 eV |
| ▸ | S51 | — | 0.000 | 7.625 eV |
| ▸ | S52 | — | 0.001 | 7.629 eV |
| ▸ | S53 | — | 0.019 | 7.643 eV |
| ▸ | S54 | — | 0.046 | 7.702 eV |
| ▸ | S55 | — | 0.209 | 7.793 eV |
| ▸ | S56 | — | 0.437 | 7.800 eV |
| ▸ | S57 | — | 0.007 | 7.825 eV |
| ▸ | S58 | — | 0.102 | 7.835 eV |
| ▸ | S59 | — | 0.007 | 7.845 eV |
| ▸ | S60 | — | 0.133 | 7.873 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -30104.68
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 00:35:40
Added 2026-09-10 20:41:23
Legacy ID None
System
Full Name (6Z)-3-methylidene-6-(pyren-1-ylmethylidene)piperazine-2,5-dione
Short Name CID166632055
PubChem CID 166632055
Formula C22H14N2O2
Mass 338.4 u
Point Group C1
Orientation xz
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 |
|---|---|---|---|---|---|---|---|
| 1508 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix