TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.140 | 3.090 eV |
| ▸ | S2 | — | 0.001 | 3.781 eV |
| ▸ | S3 | — | 0.041 | 4.332 eV |
| ▸ | S4 | — | 0.002 | 4.386 eV |
| ▸ | S5 | — | 0.006 | 4.488 eV |
| ▸ | S6 | — | 0.010 | 4.612 eV |
| ▸ | S7 | — | 0.003 | 4.714 eV |
| ▸ | S8 | — | 0.425 | 4.846 eV |
| ▸ | S9 | — | 1.704 | 5.135 eV |
| ▸ | S10 | — | 0.348 | 5.264 eV |
| ▸ | S11 | — | 0.072 | 5.342 eV |
| ▸ | S12 | — | 1.446 | 5.377 eV |
| ▸ | S13 | — | 0.061 | 5.509 eV |
| ▸ | S14 | — | 0.032 | 5.611 eV |
| ▸ | S15 | — | 0.067 | 5.699 eV |
| ▸ | S16 | — | 0.118 | 6.049 eV |
| ▸ | S17 | — | 0.024 | 6.056 eV |
| ▸ | S18 | — | 0.021 | 6.094 eV |
| ▸ | S19 | — | 0.009 | 6.146 eV |
| ▸ | S20 | — | 0.022 | 6.156 eV |
| ▸ | S21 | — | 0.106 | 6.174 eV |
| ▸ | S22 | — | 0.036 | 6.323 eV |
| ▸ | S23 | — | 0.035 | 6.347 eV |
| ▸ | S24 | — | 0.036 | 6.392 eV |
| ▸ | S25 | — | 0.001 | 6.439 eV |
| ▸ | S26 | — | 0.008 | 6.459 eV |
| ▸ | S27 | — | 0.075 | 6.510 eV |
| ▸ | S28 | — | 0.019 | 6.535 eV |
| ▸ | S29 | — | 0.168 | 6.550 eV |
| ▸ | S30 | — | 0.003 | 6.559 eV |
| ▸ | S31 | — | 0.441 | 6.565 eV |
| ▸ | S32 | — | 0.528 | 6.581 eV |
| ▸ | S33 | — | 0.181 | 6.602 eV |
| ▸ | S34 | — | 0.057 | 6.624 eV |
| ▸ | S35 | — | 0.044 | 6.650 eV |
| ▸ | S36 | — | 0.564 | 6.678 eV |
| ▸ | S37 | — | 0.045 | 6.806 eV |
| ▸ | S38 | — | 0.012 | 6.846 eV |
| ▸ | S39 | — | 0.217 | 6.892 eV |
| ▸ | S40 | — | 0.034 | 6.972 eV |
| ▸ | S41 | — | 0.039 | 6.985 eV |
| ▸ | S42 | — | 0.043 | 6.991 eV |
| ▸ | S43 | — | 0.010 | 7.014 eV |
| ▸ | S44 | — | 0.008 | 7.090 eV |
| ▸ | S45 | — | 0.057 | 7.125 eV |
| ▸ | S46 | — | 0.008 | 7.162 eV |
| ▸ | S47 | — | 0.000 | 7.162 eV |
| ▸ | S48 | — | 0.001 | 7.196 eV |
| ▸ | S49 | — | 0.007 | 7.217 eV |
| ▸ | S50 | — | 0.011 | 7.246 eV |
| ▸ | S51 | — | 0.019 | 7.272 eV |
| ▸ | S52 | — | 0.027 | 7.313 eV |
| ▸ | S53 | — | 0.002 | 7.347 eV |
| ▸ | S54 | — | 0.020 | 7.356 eV |
| ▸ | S55 | — | 0.001 | 7.458 eV |
| ▸ | S56 | — | 0.016 | 7.493 eV |
| ▸ | S57 | — | 0.051 | 7.500 eV |
| ▸ | S58 | — | 0.030 | 7.507 eV |
| ▸ | S59 | — | 0.035 | 7.532 eV |
| ▸ | S60 | — | 0.005 | 7.555 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -29315.62
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 02:02:33
Added 2026-09-14 09:08:24
Legacy ID None
System
Full Name 1-Naphthalen-1-yltetracene
Short Name naphthyl-tetracene
PubChem CID 58813515
Formula C28H18
Mass 354.5 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 |
|---|---|---|---|---|---|---|---|
| 2060 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix