TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.126 | 3.067 eV |
| ▸ | S2 | — | 0.002 | 3.747 eV |
| ▸ | S3 | — | 0.049 | 4.334 eV |
| ▸ | S4 | — | 0.002 | 4.508 eV |
| ▸ | S5 | — | 2.867 | 4.895 eV |
| ▸ | S6 | — | 0.005 | 4.981 eV |
| ▸ | S7 | — | 0.609 | 5.011 eV |
| ▸ | S8 | — | 0.325 | 5.167 eV |
| ▸ | S9 | — | 0.013 | 5.274 eV |
| ▸ | S10 | — | 0.302 | 5.295 eV |
| ▸ | S11 | — | 0.001 | 5.383 eV |
| ▸ | S12 | — | 0.026 | 5.502 eV |
| ▸ | S13 | — | 0.212 | 5.594 eV |
| ▸ | S14 | — | 0.041 | 5.637 eV |
| ▸ | S15 | — | 0.111 | 5.675 eV |
| ▸ | S16 | — | 0.108 | 5.680 eV |
| ▸ | S17 | — | 0.085 | 5.728 eV |
| ▸ | S18 | — | 0.096 | 5.822 eV |
| ▸ | S19 | — | 0.015 | 5.900 eV |
| ▸ | S20 | — | 0.039 | 5.937 eV |
| ▸ | S21 | — | 0.017 | 6.159 eV |
| ▸ | S22 | — | 0.145 | 6.193 eV |
| ▸ | S23 | — | 0.033 | 6.280 eV |
| ▸ | S24 | — | 0.022 | 6.312 eV |
| ▸ | S25 | — | 0.001 | 6.369 eV |
| ▸ | S26 | — | 0.001 | 6.458 eV |
| ▸ | S27 | — | 0.002 | 6.508 eV |
| ▸ | S28 | — | 0.016 | 6.540 eV |
| ▸ | S29 | — | 0.036 | 6.548 eV |
| ▸ | S30 | — | 0.070 | 6.564 eV |
| ▸ | S31 | — | 0.017 | 6.579 eV |
| ▸ | S32 | — | 0.197 | 6.608 eV |
| ▸ | S33 | — | 0.055 | 6.643 eV |
| ▸ | S34 | — | 0.023 | 6.670 eV |
| ▸ | S35 | — | 0.015 | 6.727 eV |
| ▸ | S36 | — | 0.092 | 6.768 eV |
| ▸ | S37 | — | 0.009 | 6.827 eV |
| ▸ | S38 | — | 0.006 | 6.843 eV |
| ▸ | S39 | — | 0.077 | 6.870 eV |
| ▸ | S40 | — | 0.103 | 6.959 eV |
| ▸ | S41 | — | 0.017 | 6.962 eV |
| ▸ | S42 | — | 0.017 | 7.007 eV |
| ▸ | S43 | — | 0.040 | 7.029 eV |
| ▸ | S44 | — | 0.023 | 7.058 eV |
| ▸ | S45 | — | 0.003 | 7.063 eV |
| ▸ | S46 | — | 0.010 | 7.124 eV |
| ▸ | S47 | — | 0.011 | 7.148 eV |
| ▸ | S48 | — | 0.009 | 7.203 eV |
| ▸ | S49 | — | 0.052 | 7.216 eV |
| ▸ | S50 | — | 0.001 | 7.233 eV |
| ▸ | S51 | — | 0.027 | 7.261 eV |
| ▸ | S52 | — | 0.024 | 7.269 eV |
| ▸ | S53 | — | 0.006 | 7.306 eV |
| ▸ | S54 | — | 0.034 | 7.311 eV |
| ▸ | S55 | — | 0.043 | 7.354 eV |
| ▸ | S56 | — | 0.062 | 7.383 eV |
| ▸ | S57 | — | 0.024 | 7.408 eV |
| ▸ | S58 | — | 0.094 | 7.429 eV |
| ▸ | S59 | — | 0.052 | 7.440 eV |
| ▸ | S60 | — | 0.056 | 7.451 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -31421.69
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 05:56:24
Added 2026-09-14 09:02:43
Legacy ID None
System
Full Name 1,2-Diphenyltetracene
Short Name diphenylnaphthacene
PubChem CID 21972145
Formula C30H20
Mass 380.5 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 |
|---|---|---|---|---|---|---|---|
| 2048 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix