TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.005 | 4.320 eV |
| ▸ | S2 | A' | 0.089 | 4.537 eV |
| ▸ | S3 | A' | 0.034 | 4.807 eV |
| ▸ | S4 | A' | 0.002 | 4.846 eV |
| ▸ | S5 | A' | 1.208 | 5.342 eV |
| ▸ | S6 | A' | 1.088 | 5.474 eV |
| ▸ | S7 | A' | 0.169 | 5.588 eV |
| ▸ | S8 | A' | 0.041 | 5.656 eV |
| ▸ | S9 | A' | 0.040 | 5.919 eV |
| ▸ | S10 | A' | 0.168 | 6.351 eV |
| ▸ | S11 | A' | 0.042 | 6.391 eV |
| ▸ | S12 | A' | 0.071 | 6.540 eV |
| ▸ | S13 | A' | 0.088 | 6.588 eV |
| ▸ | S14 | A' | 0.075 | 6.686 eV |
| ▸ | S15 | A" | 0.000 | 6.707 eV |
| ▸ | S16 | A' | 0.023 | 6.879 eV |
| ▸ | S17 | A' | 0.090 | 6.920 eV |
| ▸ | S18 | A' | 0.366 | 7.025 eV |
| ▸ | S19 | A" | 0.000 | 7.079 eV |
| ▸ | S20 | A' | 0.318 | 7.121 eV |
| ▸ | S21 | A" | 0.001 | 7.140 eV |
| ▸ | S22 | A" | 0.000 | 7.202 eV |
| ▸ | S23 | A" | 0.001 | 7.242 eV |
| ▸ | S24 | A' | 0.012 | 7.265 eV |
| ▸ | S25 | A" | 0.001 | 7.266 eV |
| ▸ | S26 | A' | 0.068 | 7.279 eV |
| ▸ | S27 | A" | 0.001 | 7.382 eV |
| ▸ | S28 | A' | 0.031 | 7.396 eV |
| ▸ | S29 | A' | 0.592 | 7.431 eV |
| ▸ | S30 | A" | 0.001 | 7.432 eV |
| ▸ | S31 | A' | 0.010 | 7.518 eV |
| ▸ | S32 | A" | 0.000 | 7.524 eV |
| ▸ | S33 | A" | 0.000 | 7.562 eV |
| ▸ | S34 | A" | 0.000 | 7.612 eV |
| ▸ | S35 | A' | 0.414 | 7.620 eV |
| ▸ | S36 | A" | 0.010 | 7.677 eV |
| ▸ | S37 | A" | 0.000 | 7.730 eV |
| ▸ | S38 | A" | 0.002 | 7.773 eV |
| ▸ | S39 | A' | 0.121 | 7.776 eV |
| ▸ | S40 | A' | 0.412 | 7.818 eV |
| ▸ | S41 | A" | 0.000 | 7.977 eV |
| ▸ | S42 | A" | 0.007 | 8.034 eV |
| ▸ | S43 | A' | 0.258 | 8.036 eV |
| ▸ | S44 | A" | 0.003 | 8.047 eV |
| ▸ | S45 | A" | 0.000 | 8.050 eV |
| ▸ | S46 | A" | 0.000 | 8.079 eV |
| ▸ | S47 | A" | 0.000 | 8.141 eV |
| ▸ | S48 | A" | 0.001 | 8.163 eV |
| ▸ | S49 | A" | 0.000 | 8.296 eV |
| ▸ | S50 | A" | 0.000 | 8.311 eV |
| ▸ | S51 | A" | 0.002 | 8.315 eV |
| ▸ | S52 | A' | 0.031 | 8.358 eV |
| ▸ | S53 | A' | 0.025 | 8.404 eV |
| ▸ | S54 | A" | 0.002 | 8.448 eV |
| ▸ | S55 | A" | 0.001 | 8.486 eV |
| ▸ | S56 | A" | 0.000 | 8.525 eV |
| ▸ | S57 | A" | 0.000 | 8.570 eV |
| ▸ | S58 | A" | 0.000 | 8.606 eV |
| ▸ | S59 | A' | 0.178 | 8.670 eV |
| ▸ | S60 | A' | 0.010 | 8.677 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -21359.27
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 12:21:27
Added 2026-09-10 19:46:54
Legacy ID None
System
Full Name Triphenylene-2-carbonitrile
Short Name 2-triphenylenecarbonitrile
PubChem CID 12563421
Formula C19H11N
Mass 253.3 u
Point Group Cs
Orientation xy
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 |
|---|---|---|---|---|---|---|---|
| 1251 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix