TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.241 | 3.340 eV |
| ▸ | S2 | A' | 0.003 | 3.674 eV |
| ▸ | S3 | A' | 0.046 | 4.215 eV |
| ▸ | S4 | A' | 0.110 | 4.339 eV |
| ▸ | S5 | A' | 0.257 | 4.498 eV |
| ▸ | S6 | A' | 1.627 | 4.623 eV |
| ▸ | S7 | A' | 0.312 | 4.763 eV |
| ▸ | S8 | A' | 0.176 | 4.865 eV |
| ▸ | S9 | A' | 0.029 | 5.069 eV |
| ▸ | S10 | A' | 0.049 | 5.155 eV |
| ▸ | S11 | A' | 0.978 | 5.272 eV |
| ▸ | S12 | A' | 0.017 | 5.483 eV |
| ▸ | S13 | A' | 0.164 | 5.550 eV |
| ▸ | S14 | A' | 0.063 | 5.619 eV |
| ▸ | S15 | A' | 0.451 | 5.663 eV |
| ▸ | S16 | A' | 0.041 | 5.798 eV |
| ▸ | S17 | A' | 0.007 | 5.863 eV |
| ▸ | S18 | A' | 0.060 | 5.911 eV |
| ▸ | S19 | A' | 0.154 | 6.014 eV |
| ▸ | S20 | A' | 0.410 | 6.120 eV |
| ▸ | S21 | A' | 0.094 | 6.247 eV |
| ▸ | S22 | A" | 0.000 | 6.292 eV |
| ▸ | S23 | A' | 0.046 | 6.300 eV |
| ▸ | S24 | A' | 0.292 | 6.379 eV |
| ▸ | S25 | A" | 0.000 | 6.439 eV |
| ▸ | S26 | A' | 0.056 | 6.476 eV |
| ▸ | S27 | A' | 0.285 | 6.526 eV |
| ▸ | S28 | A" | 0.000 | 6.526 eV |
| ▸ | S29 | A' | 0.144 | 6.571 eV |
| ▸ | S30 | A' | 0.261 | 6.604 eV |
| ▸ | S31 | A" | 0.000 | 6.631 eV |
| ▸ | S32 | A' | 0.100 | 6.669 eV |
| ▸ | S33 | A" | 0.000 | 6.740 eV |
| ▸ | S34 | A' | 0.066 | 6.748 eV |
| ▸ | S35 | A" | 0.000 | 6.823 eV |
| ▸ | S36 | A' | 0.130 | 6.875 eV |
| ▸ | S37 | A' | 0.248 | 6.948 eV |
| ▸ | S38 | A" | 0.000 | 6.967 eV |
| ▸ | S39 | A' | 0.096 | 7.001 eV |
| ▸ | S40 | A' | 0.037 | 7.007 eV |
| ▸ | S41 | A" | 0.000 | 7.052 eV |
| ▸ | S42 | A" | 0.000 | 7.117 eV |
| ▸ | S43 | A' | 0.043 | 7.161 eV |
| ▸ | S44 | A' | 0.071 | 7.235 eV |
| ▸ | S45 | A" | 0.002 | 7.242 eV |
| ▸ | S46 | A' | 0.288 | 7.258 eV |
| ▸ | S47 | A" | 0.000 | 7.272 eV |
| ▸ | S48 | A' | 0.104 | 7.299 eV |
| ▸ | S49 | A' | 0.061 | 7.329 eV |
| ▸ | S50 | A" | 0.001 | 7.380 eV |
| ▸ | S51 | A' | 0.075 | 7.392 eV |
| ▸ | S52 | A" | 0.004 | 7.420 eV |
| ▸ | S53 | A' | 0.106 | 7.428 eV |
| ▸ | S54 | A" | 0.003 | 7.459 eV |
| ▸ | S55 | A' | 0.036 | 7.466 eV |
| ▸ | S56 | A' | 0.124 | 7.513 eV |
| ▸ | S57 | A" | 0.001 | 7.523 eV |
| ▸ | S58 | A' | 0.168 | 7.531 eV |
| ▸ | S59 | A" | 0.001 | 7.561 eV |
| ▸ | S60 | A" | 0.000 | 7.572 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -29283.98
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 01:09:58
Added 2026-09-14 08:44:17
Legacy ID None
System
Full Name Benzo[e]naphtho[2,3-a]pyrene
Short Name benzo[e]naphtho[2,3-a]pyrene
PubChem CID 9127
Formula C28H16
Mass 352.4 u
Point Group Cs
Orientation xy
Aliases
Benzo[a]naphtho[8,1,2-cde]naphthacene
Benzo[a]naphtho[8,1,2-cde]tetracene
Benzo[a]naphtho[8,2-cde]naphthacene
heptacyclo[14.10.2.0^{3,12}.0^{5,10}.0^{13,27}.0^{20,28}.0^{21,26}]octacosa-1,3,5,7,9,11,13(27),14,16(28),17,19,21,23,25-tetradecaene
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 |
|---|---|---|---|---|---|---|---|
| 2008 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix