TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.090 | 3.100 eV |
| ▸ | S2 | — | 0.003 | 3.609 eV |
| ▸ | S3 | — | 0.060 | 4.136 eV |
| ▸ | S4 | — | 0.006 | 4.327 eV |
| ▸ | S5 | — | 0.124 | 4.348 eV |
| ▸ | S6 | — | 2.164 | 4.461 eV |
| ▸ | S7 | — | 0.056 | 4.970 eV |
| ▸ | S8 | — | 0.072 | 5.101 eV |
| ▸ | S9 | — | 0.034 | 5.238 eV |
| ▸ | S10 | — | 0.174 | 5.276 eV |
| ▸ | S11 | — | 0.043 | 5.351 eV |
| ▸ | S12 | — | 1.043 | 5.528 eV |
| ▸ | S13 | — | 0.004 | 5.597 eV |
| ▸ | S14 | — | 0.024 | 5.765 eV |
| ▸ | S15 | — | 0.182 | 5.968 eV |
| ▸ | S16 | — | 0.141 | 6.003 eV |
| ▸ | S17 | — | 0.187 | 6.079 eV |
| ▸ | S18 | — | 0.443 | 6.084 eV |
| ▸ | S19 | — | 0.095 | 6.202 eV |
| ▸ | S20 | — | 0.655 | 6.210 eV |
| ▸ | S21 | — | 0.081 | 6.278 eV |
| ▸ | S22 | — | 0.005 | 6.334 eV |
| ▸ | S23 | — | 0.026 | 6.368 eV |
| ▸ | S24 | — | 0.012 | 6.489 eV |
| ▸ | S25 | — | 0.030 | 6.565 eV |
| ▸ | S26 | — | 0.024 | 6.572 eV |
| ▸ | S27 | — | 0.015 | 6.590 eV |
| ▸ | S28 | — | 0.079 | 6.604 eV |
| ▸ | S29 | — | 0.013 | 6.634 eV |
| ▸ | S30 | — | 0.038 | 6.690 eV |
| ▸ | S31 | — | 0.160 | 6.728 eV |
| ▸ | S32 | — | 0.449 | 6.751 eV |
| ▸ | S33 | — | 0.015 | 6.808 eV |
| ▸ | S34 | — | 0.019 | 6.842 eV |
| ▸ | S35 | — | 0.021 | 6.892 eV |
| ▸ | S36 | — | 0.131 | 6.911 eV |
| ▸ | S37 | — | 0.005 | 6.926 eV |
| ▸ | S38 | — | 0.021 | 6.994 eV |
| ▸ | S39 | — | 0.021 | 7.044 eV |
| ▸ | S40 | — | 0.046 | 7.107 eV |
| ▸ | S41 | — | 0.001 | 7.172 eV |
| ▸ | S42 | — | 0.003 | 7.299 eV |
| ▸ | S43 | — | 0.026 | 7.329 eV |
| ▸ | S44 | — | 0.024 | 7.336 eV |
| ▸ | S45 | — | 0.083 | 7.360 eV |
| ▸ | S46 | — | 0.035 | 7.372 eV |
| ▸ | S47 | — | 0.050 | 7.381 eV |
| ▸ | S48 | — | 0.005 | 7.443 eV |
| ▸ | S49 | — | 0.009 | 7.465 eV |
| ▸ | S50 | — | 0.037 | 7.504 eV |
| ▸ | S51 | — | 0.028 | 7.540 eV |
| ▸ | S52 | — | 0.028 | 7.558 eV |
| ▸ | S53 | — | 0.065 | 7.579 eV |
| ▸ | S54 | — | 0.028 | 7.594 eV |
| ▸ | S55 | — | 0.016 | 7.616 eV |
| ▸ | S56 | — | 0.003 | 7.650 eV |
| ▸ | S57 | — | 0.003 | 7.663 eV |
| ▸ | S58 | — | 0.038 | 7.696 eV |
| ▸ | S59 | — | 0.048 | 7.720 eV |
| ▸ | S60 | — | 0.050 | 7.738 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -27209.41
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 22:58:09
Added 2026-09-10 21:31:15
Legacy ID None
System
Full Name Naphtho[1,2-a]tetracene
Short Name naphtho(1,2-a)naphthacene
PubChem CID 185897
Formula C26H16
Mass 328.4 u
Point Group C1
Orientation xy
Aliases
hexacyclo[12.12.0.0^{2,11}.0^{3,8}.0^{16,25}.0^{18,23}]hexacosa-1(26),2(11),3,5,7,9,12,14,16,18,20,22,24-tridecaene
Naphtho[1,2-a]naphthacene
Phenanthro[4,3-b]anthracene
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 |
|---|---|---|---|---|---|---|---|
| 1712 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix