TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | B2 | 0.005 | 3.577 eV |
| ▸ | S2 | A1 | 0.155 | 4.432 eV |
| ▸ | S3 | B2 | 0.100 | 4.570 eV |
| ▸ | S4 | A1 | 0.025 | 5.524 eV |
| ▸ | S5 | B1 | 0.000 | 6.180 eV |
| ▸ | S6 | B2 | 0.947 | 6.335 eV |
| ▸ | S7 | A2 | 0.000 | 6.464 eV |
| ▸ | S8 | A1 | 0.056 | 6.496 eV |
| ▸ | S9 | B2 | 0.000 | 7.055 eV |
| ▸ | S10 | B2 | 0.131 | 7.165 eV |
| ▸ | S11 | B1 | 0.000 | 7.169 eV |
| ▸ | S12 | A1 | 0.003 | 7.305 eV |
| ▸ | S13 | A2 | 0.000 | 7.471 eV |
| ▸ | S14 | B1 | 0.006 | 7.488 eV |
| ▸ | S15 | A1 | 0.439 | 7.496 eV |
| ▸ | S16 | A1 | 0.717 | 7.642 eV |
| ▸ | S17 | B1 | 0.000 | 7.723 eV |
| ▸ | S18 | A2 | 0.000 | 7.755 eV |
| ▸ | S19 | B2 | 0.991 | 7.814 eV |
| ▸ | S20 | A1 | 0.262 | 7.843 eV |
| ▸ | S21 | A2 | 0.000 | 7.893 eV |
| ▸ | S22 | B2 | 0.190 | 7.997 eV |
| ▸ | S23 | A2 | 0.000 | 8.020 eV |
| ▸ | S24 | B1 | 0.000 | 8.028 eV |
| ▸ | S25 | B1 | 0.009 | 8.072 eV |
| ▸ | S26 | B1 | 0.002 | 8.280 eV |
| ▸ | S27 | A2 | 0.000 | 8.286 eV |
| ▸ | S28 | B1 | 0.003 | 8.307 eV |
| ▸ | S29 | A2 | 0.000 | 8.377 eV |
| ▸ | S30 | B1 | 0.006 | 8.410 eV |
| ▸ | S31 | A2 | 0.000 | 8.527 eV |
| ▸ | S32 | B1 | 0.000 | 8.587 eV |
| ▸ | S33 | B1 | 0.005 | 8.657 eV |
| ▸ | S34 | B1 | 0.016 | 8.705 eV |
| ▸ | S35 | A2 | 0.000 | 8.706 eV |
| ▸ | S36 | A2 | 0.000 | 8.756 eV |
| ▸ | S37 | A2 | 0.000 | 8.872 eV |
| ▸ | S38 | B2 | 0.012 | 8.873 eV |
| ▸ | S39 | B1 | 0.002 | 8.910 eV |
| ▸ | S40 | A2 | 0.000 | 8.921 eV |
| ▸ | S41 | B2 | 0.036 | 8.971 eV |
| ▸ | S42 | A1 | 0.025 | 8.994 eV |
| ▸ | S43 | A2 | 0.000 | 9.146 eV |
| ▸ | S44 | A2 | 0.000 | 9.207 eV |
| ▸ | S45 | B1 | 0.000 | 9.216 eV |
| ▸ | S46 | A2 | 0.000 | 9.255 eV |
| ▸ | S47 | B1 | 0.001 | 9.329 eV |
| ▸ | S48 | B1 | 0.001 | 9.372 eV |
| ▸ | S49 | B2 | 0.030 | 9.435 eV |
| ▸ | S50 | A2 | 0.000 | 9.482 eV |
| ▸ | S51 | A2 | 0.000 | 9.517 eV |
| ▸ | S52 | B1 | 0.000 | 9.522 eV |
| ▸ | S53 | B1 | 0.000 | 9.538 eV |
| ▸ | S54 | A1 | 0.046 | 9.570 eV |
| ▸ | S55 | B1 | 0.006 | 9.602 eV |
| ▸ | S56 | B2 | 0.055 | 9.749 eV |
| ▸ | S57 | A2 | 0.000 | 9.754 eV |
| ▸ | S58 | B1 | 0.001 | 9.767 eV |
| ▸ | S59 | A2 | 0.000 | 9.879 eV |
| ▸ | S60 | B1 | 0.002 | 9.896 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -12561.21
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 09:03:21
Added 2026-09-10 20:54:10
Legacy ID None
System
Full Name Acenaphthylene
Short Name acenaphthylene
PubChem CID 9161
Formula C12H8
Mass 152.2 u
Point Group C2v
Orientation yz
Aliases
Acenaphthalene
acenaphthylen
acenapthylene
Cyclopenta[de]naphthalene
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 |
|---|---|---|---|---|---|---|---|
| 1555 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix