TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES
| ▸ | S1 | — | 0.001 | 4.344 eV |
| ▸ | S2 | — | 0.218 | 4.543 eV |
| ▸ | S3 | — | 0.049 | 4.751 eV |
| ▸ | S4 | — | 0.010 | 4.862 eV |
| ▸ | S5 | — | 1.551 | 5.155 eV |
| ▸ | S6 | — | 0.009 | 5.291 eV |
| ▸ | S7 | — | 0.997 | 5.461 eV |
| ▸ | S8 | — | 0.063 | 5.587 eV |
| ▸ | S9 | — | 0.148 | 5.643 eV |
| ▸ | S10 | — | 0.018 | 5.874 eV |
| ▸ | S11 | — | 0.057 | 5.978 eV |
| ▸ | S12 | — | 0.011 | 6.137 eV |
| ▸ | S13 | — | 0.022 | 6.323 eV |
| ▸ | S14 | — | 0.056 | 6.382 eV |
| ▸ | S15 | — | 0.046 | 6.427 eV |
| ▸ | S16 | — | 0.029 | 6.495 eV |
| ▸ | S17 | — | 0.015 | 6.535 eV |
| ▸ | S18 | — | 0.004 | 6.618 eV |
| ▸ | S19 | — | 0.014 | 6.633 eV |
| ▸ | S20 | — | 0.032 | 6.700 eV |
| ▸ | S21 | — | 0.283 | 6.769 eV |
| ▸ | S22 | — | 0.108 | 6.827 eV |
| ▸ | S23 | — | 0.100 | 6.921 eV |
| ▸ | S24 | — | 0.023 | 6.950 eV |
| ▸ | S25 | — | 0.333 | 6.989 eV |
| ▸ | S26 | — | 0.327 | 7.048 eV |
| ▸ | S27 | — | 0.056 | 7.105 eV |
| ▸ | S28 | — | 0.008 | 7.176 eV |
| ▸ | S29 | — | 0.011 | 7.199 eV |
| ▸ | S30 | — | 0.004 | 7.213 eV |
| ▸ | S31 | — | 0.004 | 7.244 eV |
| ▸ | S32 | — | 0.015 | 7.259 eV |
| ▸ | S33 | — | 0.181 | 7.298 eV |
| ▸ | S34 | — | 0.151 | 7.340 eV |
| ▸ | S35 | — | 0.003 | 7.350 eV |
| ▸ | S36 | — | 0.002 | 7.356 eV |
| ▸ | S37 | — | 0.018 | 7.374 eV |
| ▸ | S38 | — | 0.008 | 7.388 eV |
| ▸ | S39 | — | 0.002 | 7.400 eV |
| ▸ | S40 | — | 0.060 | 7.425 eV |
| ▸ | S41 | — | 0.032 | 7.436 eV |
| ▸ | S42 | — | 0.051 | 7.454 eV |
| ▸ | S43 | — | 0.039 | 7.490 eV |
| ▸ | S44 | — | 0.406 | 7.510 eV |
| ▸ | S45 | — | 0.256 | 7.573 eV |
| ▸ | S46 | — | 0.169 | 7.582 eV |
| ▸ | S47 | — | 0.018 | 7.651 eV |
| ▸ | S48 | — | 0.144 | 7.667 eV |
| ▸ | S49 | — | 0.007 | 7.707 eV |
| ▸ | S50 | — | 0.039 | 7.718 eV |
| ▸ | S51 | — | 0.050 | 7.759 eV |
| ▸ | S52 | — | 0.125 | 7.808 eV |
| ▸ | S53 | — | 0.081 | 7.846 eV |
| ▸ | S54 | — | 0.068 | 7.849 eV |
| ▸ | S55 | — | 0.147 | 7.882 eV |
| ▸ | S56 | — | 0.003 | 7.927 eV |
| ▸ | S57 | — | 0.361 | 7.936 eV |
| ▸ | S58 | — | 0.075 | 7.957 eV |
| ▸ | S59 | — | 0.025 | 8.011 eV |
| ▸ | S60 | — | 0.011 | 8.039 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -25135.95
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2025-11-21 09:33:24
Added 2026-09-10 19:46:16
Legacy ID None
System
Full Name 2-Phenyltriphenylene
Short Name 2-phenyltriphenylene
Formula C24H16
Mass 304.4 u
Point Group C1
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 |
|---|---|---|---|---|---|---|---|
| 1249 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix