TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A1 | 0.203 | 2.631 eV |
| ▸ | S2 | B2 | 0.000 | 2.808 eV |
| ▸ | S3 | B1 | 0.067 | 3.530 eV |
| ▸ | S4 | B1 | 0.034 | 3.943 eV |
| ▸ | S5 | A2 | 0.000 | 4.320 eV |
| ▸ | S6 | B1 | 0.000 | 4.419 eV |
| ▸ | S7 | A1 | 0.005 | 4.458 eV |
| ▸ | S8 | B1 | 1.511 | 4.814 eV |
| ▸ | S9 | B2 | 0.000 | 4.931 eV |
| ▸ | S10 | A1 | 0.009 | 5.132 eV |
| ▸ | S11 | B1 | 0.643 | 5.178 eV |
| ▸ | S12 | A2 | 0.000 | 5.206 eV |
| ▸ | S13 | A1 | 0.000 | 5.279 eV |
| ▸ | S14 | B1 | 0.117 | 5.664 eV |
| ▸ | S15 | A2 | 0.000 | 5.773 eV |
| ▸ | S16 | A1 | 0.049 | 5.924 eV |
| ▸ | S17 | B1 | 1.056 | 6.058 eV |
| ▸ | S18 | A2 | 0.000 | 6.101 eV |
| ▸ | S19 | A1 | 0.000 | 6.127 eV |
| ▸ | S20 | A1 | 0.035 | 6.166 eV |
| ▸ | S21 | A2 | 0.000 | 6.291 eV |
| ▸ | S22 | A2 | 0.000 | 6.358 eV |
| ▸ | S23 | B2 | 0.002 | 6.363 eV |
| ▸ | S24 | B1 | 0.041 | 6.364 eV |
| ▸ | S25 | A2 | 0.000 | 6.464 eV |
| ▸ | S26 | B2 | 0.001 | 6.475 eV |
| ▸ | S27 | A2 | 0.000 | 6.546 eV |
| ▸ | S28 | B2 | 0.000 | 6.553 eV |
| ▸ | S29 | A1 | 0.117 | 6.615 eV |
| ▸ | S30 | B2 | 0.001 | 6.696 eV |
| ▸ | S31 | A2 | 0.000 | 6.716 eV |
| ▸ | S32 | B2 | 0.000 | 6.717 eV |
| ▸ | S33 | A1 | 0.406 | 6.805 eV |
| ▸ | S34 | A1 | 0.007 | 6.850 eV |
| ▸ | S35 | B1 | 0.063 | 6.870 eV |
| ▸ | S36 | B2 | 0.000 | 7.050 eV |
| ▸ | S37 | A2 | 0.000 | 7.146 eV |
| ▸ | S38 | A1 | 0.062 | 7.147 eV |
| ▸ | S39 | A2 | 0.000 | 7.175 eV |
| ▸ | S40 | B1 | 0.114 | 7.232 eV |
| ▸ | S41 | B2 | 0.001 | 7.255 eV |
| ▸ | S42 | A1 | 0.080 | 7.282 eV |
| ▸ | S43 | B2 | 0.000 | 7.293 eV |
| ▸ | S44 | B1 | 0.090 | 7.382 eV |
| ▸ | S45 | A2 | 0.000 | 7.432 eV |
| ▸ | S46 | B1 | 0.249 | 7.503 eV |
| ▸ | S47 | B2 | 0.013 | 7.522 eV |
| ▸ | S48 | A1 | 0.012 | 7.606 eV |
| ▸ | S49 | A2 | 0.000 | 7.611 eV |
| ▸ | S50 | B2 | 0.001 | 7.634 eV |
| ▸ | S51 | B2 | 0.001 | 7.663 eV |
| ▸ | S52 | B1 | 0.001 | 7.680 eV |
| ▸ | S53 | B1 | 0.073 | 7.710 eV |
| ▸ | S54 | A2 | 0.000 | 7.723 eV |
| ▸ | S55 | A1 | 0.002 | 7.768 eV |
| ▸ | S56 | A2 | 0.000 | 7.781 eV |
| ▸ | S57 | A1 | 0.047 | 7.791 eV |
| ▸ | S58 | B1 | 0.007 | 7.792 eV |
| ▸ | S59 | B2 | 0.009 | 7.805 eV |
| ▸ | S60 | B1 | 0.001 | 7.880 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -40489.00
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 17:15:07
Added 2026-09-10 21:31:01
Legacy ID None
System
Full Name Naphthaceno[5,6-cd]-1,2-dithiole
Short Name naphthaceno[5,6-cd]-1,2-dithiole
PubChem CID 5256594
Formula C18H10S2
Mass 290.4 u
Point Group C2v
Orientation xz
Aliases 10,11-dithiapentacyclo[10.7.1.0^{3,8}.0^{9,20}.0^{13,18}]icosa-1(19),2,4,6,8,12(20),13,15,17-nonaene
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 |
|---|---|---|---|---|---|---|---|
| 1711 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix