TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | B2 | 0.214 | 3.019 eV |
| ▸ | S2 | A1 | 0.000 | 3.738 eV |
| ▸ | S3 | B2 | 0.009 | 4.400 eV |
| ▸ | S4 | B2 | 0.001 | 4.518 eV |
| ▸ | S5 | B1 | 0.000 | 4.900 eV |
| ▸ | S6 | A2 | 0.000 | 4.956 eV |
| ▸ | S7 | A2 | 0.000 | 5.001 eV |
| ▸ | S8 | B2 | 0.007 | 5.008 eV |
| ▸ | S9 | A1 | 1.356 | 5.030 eV |
| ▸ | S10 | B1 | 0.000 | 5.080 eV |
| ▸ | S11 | A1 | 0.426 | 5.249 eV |
| ▸ | S12 | A1 | 1.339 | 5.308 eV |
| ▸ | S13 | B2 | 0.000 | 5.374 eV |
| ▸ | S14 | A1 | 0.682 | 5.476 eV |
| ▸ | S15 | B1 | 0.000 | 5.541 eV |
| ▸ | S16 | A2 | 0.000 | 5.542 eV |
| ▸ | S17 | B2 | 0.000 | 5.611 eV |
| ▸ | S18 | B2 | 0.000 | 5.678 eV |
| ▸ | S19 | B2 | 0.008 | 5.760 eV |
| ▸ | S20 | B1 | 0.001 | 6.016 eV |
| ▸ | S21 | B2 | 0.143 | 6.099 eV |
| ▸ | S22 | A2 | 0.000 | 6.255 eV |
| ▸ | S23 | B2 | 0.024 | 6.309 eV |
| ▸ | S24 | A1 | 0.000 | 6.324 eV |
| ▸ | S25 | A1 | 0.002 | 6.385 eV |
| ▸ | S26 | B2 | 0.090 | 6.418 eV |
| ▸ | S27 | A1 | 0.006 | 6.485 eV |
| ▸ | S28 | A1 | 0.001 | 6.513 eV |
| ▸ | S29 | B1 | 0.003 | 6.536 eV |
| ▸ | S30 | A2 | 0.000 | 6.544 eV |
| ▸ | S31 | A2 | 0.000 | 6.584 eV |
| ▸ | S32 | B1 | 0.000 | 6.610 eV |
| ▸ | S33 | B2 | 1.095 | 6.644 eV |
| ▸ | S34 | A2 | 0.000 | 6.727 eV |
| ▸ | S35 | B1 | 0.017 | 6.742 eV |
| ▸ | S36 | A2 | 0.000 | 6.762 eV |
| ▸ | S37 | B1 | 0.014 | 6.793 eV |
| ▸ | S38 | A2 | 0.000 | 6.856 eV |
| ▸ | S39 | A1 | 0.000 | 6.865 eV |
| ▸ | S40 | B1 | 0.001 | 6.897 eV |
| ▸ | S41 | A2 | 0.000 | 6.906 eV |
| ▸ | S42 | A1 | 0.002 | 6.921 eV |
| ▸ | S43 | B1 | 0.005 | 6.959 eV |
| ▸ | S44 | B2 | 0.131 | 6.974 eV |
| ▸ | S45 | A2 | 0.000 | 7.037 eV |
| ▸ | S46 | B2 | 0.294 | 7.062 eV |
| ▸ | S47 | B1 | 0.073 | 7.086 eV |
| ▸ | S48 | A1 | 0.001 | 7.095 eV |
| ▸ | S49 | A1 | 0.006 | 7.171 eV |
| ▸ | S50 | B2 | 0.034 | 7.202 eV |
| ▸ | S51 | A1 | 0.002 | 7.290 eV |
| ▸ | S52 | B1 | 0.005 | 7.296 eV |
| ▸ | S53 | A2 | 0.000 | 7.322 eV |
| ▸ | S54 | B2 | 0.152 | 7.337 eV |
| ▸ | S55 | A2 | 0.000 | 7.350 eV |
| ▸ | S56 | B1 | 0.001 | 7.366 eV |
| ▸ | S57 | A2 | 0.000 | 7.392 eV |
| ▸ | S58 | B2 | 0.343 | 7.442 eV |
| ▸ | S59 | A1 | 0.008 | 7.460 eV |
| ▸ | S60 | B2 | 0.000 | 7.481 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -31421.56
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 05:09:50
Added 2026-09-14 06:59:55
Legacy ID None
System
Full Name 5,12-Diphenyltetracene
Short Name 5,12-diphenyltetracene
PubChem CID 302301
Formula C30H20
Mass 380.5 u
Point Group C2v
Orientation yz
Aliases Naphthacene, 5,12-diphenyl-
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 |
|---|---|---|---|---|---|---|---|
| 1795 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix