TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.103 | 3.065 eV |
| ▸ | S2 | — | 0.004 | 3.719 eV |
| ▸ | S3 | — | 0.318 | 4.387 eV |
| ▸ | S4 | — | 0.043 | 4.541 eV |
| ▸ | S5 | — | 3.475 | 4.890 eV |
| ▸ | S6 | — | 0.054 | 5.080 eV |
| ▸ | S7 | — | 0.001 | 5.152 eV |
| ▸ | S8 | — | 0.047 | 5.402 eV |
| ▸ | S9 | — | 0.642 | 5.536 eV |
| ▸ | S10 | — | 0.015 | 5.580 eV |
| ▸ | S11 | — | 0.026 | 5.652 eV |
| ▸ | S12 | — | 0.001 | 5.777 eV |
| ▸ | S13 | — | 0.069 | 5.835 eV |
| ▸ | S14 | — | 0.565 | 5.878 eV |
| ▸ | S15 | — | 0.001 | 6.001 eV |
| ▸ | S16 | — | 0.000 | 6.186 eV |
| ▸ | S17 | — | 0.003 | 6.295 eV |
| ▸ | S18 | — | 0.009 | 6.306 eV |
| ▸ | S19 | — | 0.015 | 6.368 eV |
| ▸ | S20 | — | 0.002 | 6.489 eV |
| ▸ | S21 | — | 0.001 | 6.520 eV |
| ▸ | S22 | — | 0.000 | 6.558 eV |
| ▸ | S23 | — | 0.001 | 6.569 eV |
| ▸ | S24 | — | 0.001 | 6.603 eV |
| ▸ | S25 | — | 0.059 | 6.618 eV |
| ▸ | S26 | — | 0.001 | 6.684 eV |
| ▸ | S27 | — | 0.224 | 6.777 eV |
| ▸ | S28 | — | 0.013 | 6.880 eV |
| ▸ | S29 | — | 0.035 | 6.914 eV |
| ▸ | S30 | — | 0.092 | 6.971 eV |
| ▸ | S31 | — | 0.061 | 6.998 eV |
| ▸ | S32 | — | 0.090 | 7.031 eV |
| ▸ | S33 | — | 0.002 | 7.075 eV |
| ▸ | S34 | — | 0.002 | 7.219 eV |
| ▸ | S35 | — | 0.001 | 7.243 eV |
| ▸ | S36 | — | 0.001 | 7.282 eV |
| ▸ | S37 | — | 0.048 | 7.321 eV |
| ▸ | S38 | — | 0.012 | 7.345 eV |
| ▸ | S39 | — | 0.017 | 7.372 eV |
| ▸ | S40 | — | 0.009 | 7.422 eV |
| ▸ | S41 | — | 0.023 | 7.451 eV |
| ▸ | S42 | — | 0.013 | 7.459 eV |
| ▸ | S43 | — | 0.001 | 7.486 eV |
| ▸ | S44 | — | 0.055 | 7.523 eV |
| ▸ | S45 | — | 0.031 | 7.555 eV |
| ▸ | S46 | — | 0.000 | 7.592 eV |
| ▸ | S47 | — | 0.057 | 7.617 eV |
| ▸ | S48 | — | 0.331 | 7.644 eV |
| ▸ | S49 | — | 0.006 | 7.735 eV |
| ▸ | S50 | — | 0.003 | 7.744 eV |
| ▸ | S51 | — | 0.029 | 7.776 eV |
| ▸ | S52 | — | 0.006 | 7.820 eV |
| ▸ | S53 | — | 0.008 | 7.829 eV |
| ▸ | S54 | — | 0.001 | 7.880 eV |
| ▸ | S55 | — | 0.004 | 7.924 eV |
| ▸ | S56 | — | 0.018 | 7.956 eV |
| ▸ | S57 | — | 0.099 | 7.972 eV |
| ▸ | S58 | — | 0.017 | 7.982 eV |
| ▸ | S59 | — | 0.045 | 8.007 eV |
| ▸ | S60 | — | 0.031 | 8.041 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -25135.40
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 19:53:44
Added 2026-09-10 19:45:57
Legacy ID None
System
Full Name 2-Phenyltetracene
Short Name 2-phenyltetracene
PubChem CID 20326345
Formula C24H16
Mass 304.4 u
Point Group C1
Orientation xy
Aliases C24 H16
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 |
|---|---|---|---|---|---|---|---|
| 1248 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix