TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.176 | 3.981 eV |
| ▸ | S2 | A' | 0.327 | 4.074 eV |
| ▸ | S3 | A' | 0.008 | 4.876 eV |
| ▸ | S4 | A' | 0.005 | 4.949 eV |
| ▸ | S5 | A' | 0.513 | 5.293 eV |
| ▸ | S6 | A' | 0.020 | 5.538 eV |
| ▸ | S7 | A' | 0.104 | 5.793 eV |
| ▸ | S8 | A' | 0.459 | 5.896 eV |
| ▸ | S9 | A' | 0.367 | 5.971 eV |
| ▸ | S10 | A' | 0.471 | 6.039 eV |
| ▸ | S11 | A" | 0.000 | 6.388 eV |
| ▸ | S12 | A' | 0.026 | 6.609 eV |
| ▸ | S13 | A" | 0.000 | 6.618 eV |
| ▸ | S14 | A' | 0.013 | 6.728 eV |
| ▸ | S15 | A" | 0.000 | 6.795 eV |
| ▸ | S16 | A' | 0.000 | 6.798 eV |
| ▸ | S17 | A" | 0.000 | 6.877 eV |
| ▸ | S18 | A' | 0.661 | 7.026 eV |
| ▸ | S19 | A" | 0.000 | 7.032 eV |
| ▸ | S20 | A' | 0.332 | 7.079 eV |
| ▸ | S21 | A' | 0.553 | 7.290 eV |
| ▸ | S22 | A" | 0.000 | 7.301 eV |
| ▸ | S23 | A" | 0.000 | 7.364 eV |
| ▸ | S24 | A" | 0.003 | 7.415 eV |
| ▸ | S25 | A' | 0.125 | 7.604 eV |
| ▸ | S26 | A" | 0.000 | 7.623 eV |
| ▸ | S27 | A" | 0.000 | 7.651 eV |
| ▸ | S28 | A' | 1.116 | 7.655 eV |
| ▸ | S29 | A" | 0.003 | 7.753 eV |
| ▸ | S30 | A' | 0.049 | 7.771 eV |
| ▸ | S31 | A' | 0.229 | 7.830 eV |
| ▸ | S32 | A" | 0.002 | 7.835 eV |
| ▸ | S33 | A" | 0.000 | 7.880 eV |
| ▸ | S34 | A" | 0.001 | 7.901 eV |
| ▸ | S35 | A" | 0.001 | 7.989 eV |
| ▸ | S36 | A' | 0.073 | 8.011 eV |
| ▸ | S37 | A" | 0.002 | 8.020 eV |
| ▸ | S38 | A' | 0.021 | 8.038 eV |
| ▸ | S39 | A" | 0.000 | 8.111 eV |
| ▸ | S40 | A" | 0.000 | 8.119 eV |
| ▸ | S41 | A" | 0.005 | 8.136 eV |
| ▸ | S42 | A' | 0.174 | 8.156 eV |
| ▸ | S43 | A" | 0.004 | 8.177 eV |
| ▸ | S44 | A' | 0.033 | 8.265 eV |
| ▸ | S45 | A" | 0.000 | 8.268 eV |
| ▸ | S46 | A" | 0.000 | 8.408 eV |
| ▸ | S47 | A' | 0.081 | 8.408 eV |
| ▸ | S48 | A" | 0.000 | 8.464 eV |
| ▸ | S49 | A" | 0.004 | 8.531 eV |
| ▸ | S50 | A' | 0.036 | 8.539 eV |
| ▸ | S51 | A" | 0.003 | 8.548 eV |
| ▸ | S52 | A" | 0.005 | 8.556 eV |
| ▸ | S53 | A" | 0.000 | 8.661 eV |
| ▸ | S54 | A" | 0.002 | 8.689 eV |
| ▸ | S55 | A' | 0.063 | 8.700 eV |
| ▸ | S56 | A" | 0.002 | 8.772 eV |
| ▸ | S57 | A' | 0.145 | 8.772 eV |
| ▸ | S58 | A" | 0.001 | 8.808 eV |
| ▸ | S59 | A" | 0.000 | 8.824 eV |
| ▸ | S60 | A" | 0.000 | 8.853 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -19253.16
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 10:17:06
Added 2026-09-10 21:38:57
Legacy ID None
System
Full Name Pyrene-1-carbonitrile
Short Name pyrene-1-carbonitrile
PubChem CID 3014262
Formula C17H9N
Mass 227.3 u
Point Group Cs
Orientation xy
Aliases 1-Cyanopyrene
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 |
|---|---|---|---|---|---|---|---|
| 1740 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix