TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.048 | 3.956 eV |
| ▸ | S2 | A' | 0.033 | 4.026 eV |
| ▸ | S3 | A' | 0.331 | 4.965 eV |
| ▸ | S4 | A' | 0.847 | 5.024 eV |
| ▸ | S5 | A' | 0.718 | 5.285 eV |
| ▸ | S6 | A' | 0.067 | 5.488 eV |
| ▸ | S7 | A' | 0.418 | 5.560 eV |
| ▸ | S8 | A' | 0.112 | 5.809 eV |
| ▸ | S9 | A' | 0.064 | 6.190 eV |
| ▸ | S10 | A' | 0.615 | 6.228 eV |
| ▸ | S11 | A' | 0.347 | 6.365 eV |
| ▸ | S12 | A' | 0.301 | 6.447 eV |
| ▸ | S13 | A" | 0.000 | 6.642 eV |
| ▸ | S14 | A' | 0.022 | 6.677 eV |
| ▸ | S15 | A' | 0.016 | 6.795 eV |
| ▸ | S16 | A" | 0.000 | 6.800 eV |
| ▸ | S17 | A" | 0.000 | 6.893 eV |
| ▸ | S18 | A" | 0.000 | 6.915 eV |
| ▸ | S19 | A' | 0.041 | 6.977 eV |
| ▸ | S20 | A' | 0.214 | 7.032 eV |
| ▸ | S21 | A" | 0.001 | 7.130 eV |
| ▸ | S22 | A' | 0.369 | 7.195 eV |
| ▸ | S23 | A" | 0.001 | 7.217 eV |
| ▸ | S24 | A" | 0.000 | 7.327 eV |
| ▸ | S25 | A" | 0.000 | 7.409 eV |
| ▸ | S26 | A' | 0.069 | 7.424 eV |
| ▸ | S27 | A" | 0.001 | 7.484 eV |
| ▸ | S28 | A" | 0.000 | 7.511 eV |
| ▸ | S29 | A' | 0.147 | 7.553 eV |
| ▸ | S30 | A' | 0.045 | 7.602 eV |
| ▸ | S31 | A" | 0.002 | 7.612 eV |
| ▸ | S32 | A" | 0.001 | 7.668 eV |
| ▸ | S33 | A' | 0.027 | 7.734 eV |
| ▸ | S34 | A" | 0.000 | 7.735 eV |
| ▸ | S35 | A" | 0.000 | 7.837 eV |
| ▸ | S36 | A' | 0.063 | 7.919 eV |
| ▸ | S37 | A" | 0.002 | 7.934 eV |
| ▸ | S38 | A' | 0.255 | 7.962 eV |
| ▸ | S39 | A" | 0.002 | 8.069 eV |
| ▸ | S40 | A" | 0.001 | 8.080 eV |
| ▸ | S41 | A" | 0.012 | 8.109 eV |
| ▸ | S42 | A" | 0.000 | 8.123 eV |
| ▸ | S43 | A' | 0.007 | 8.140 eV |
| ▸ | S44 | A" | 0.010 | 8.159 eV |
| ▸ | S45 | A' | 0.118 | 8.180 eV |
| ▸ | S46 | A' | 0.084 | 8.266 eV |
| ▸ | S47 | A" | 0.000 | 8.338 eV |
| ▸ | S48 | A' | 0.001 | 8.376 eV |
| ▸ | S49 | A" | 0.002 | 8.387 eV |
| ▸ | S50 | A" | 0.000 | 8.413 eV |
| ▸ | S51 | A" | 0.002 | 8.491 eV |
| ▸ | S52 | A" | 0.000 | 8.524 eV |
| ▸ | S53 | A" | 0.001 | 8.570 eV |
| ▸ | S54 | A' | 0.004 | 8.593 eV |
| ▸ | S55 | A" | 0.003 | 8.621 eV |
| ▸ | S56 | A" | 0.000 | 8.644 eV |
| ▸ | S57 | A' | 0.113 | 8.661 eV |
| ▸ | S58 | A" | 0.000 | 8.741 eV |
| ▸ | S59 | A' | 0.403 | 8.764 eV |
| ▸ | S60 | A" | 0.001 | 8.787 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -18849.14
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 10:22:04
Added 2026-09-10 20:24:21
Legacy ID None
System
Full Name Benzo[a]anthracene
Short Name BaA
PubChem CID 5954
Formula C18H12
Mass 228.3 u
Point Group Cs
Orientation xy
Aliases
BENZ(a)ANTHRACENE
Benz[a]anthracene
Benz[b]phenanthrene
Benzanthracene
Benzanthrene
Benzo (a) anthrancene
Benzo[b]phenanthrene
Benzoanthracene
Tetraphene
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 |
|---|---|---|---|---|---|---|---|
| 1443 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix