TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.364 | 3.652 eV |
| ▸ | S2 | — | 0.080 | 3.792 eV |
| ▸ | S3 | — | 0.023 | 4.552 eV |
| ▸ | S4 | — | 0.448 | 4.919 eV |
| ▸ | S5 | — | 0.021 | 4.987 eV |
| ▸ | S6 | — | 0.481 | 5.122 eV |
| ▸ | S7 | — | 0.178 | 5.304 eV |
| ▸ | S8 | — | 0.084 | 5.358 eV |
| ▸ | S9 | — | 1.010 | 5.465 eV |
| ▸ | S10 | — | 0.025 | 5.703 eV |
| ▸ | S11 | — | 0.154 | 5.750 eV |
| ▸ | S12 | — | 0.008 | 5.924 eV |
| ▸ | S13 | — | 0.153 | 6.287 eV |
| ▸ | S14 | — | 0.364 | 6.344 eV |
| ▸ | S15 | — | 0.008 | 6.429 eV |
| ▸ | S16 | — | 0.003 | 6.477 eV |
| ▸ | S17 | — | 0.001 | 6.543 eV |
| ▸ | S18 | — | 0.003 | 6.556 eV |
| ▸ | S19 | — | 0.032 | 6.621 eV |
| ▸ | S20 | — | 0.020 | 6.704 eV |
| ▸ | S21 | — | 0.025 | 6.737 eV |
| ▸ | S22 | — | 0.548 | 6.795 eV |
| ▸ | S23 | — | 0.008 | 6.844 eV |
| ▸ | S24 | — | 0.096 | 6.895 eV |
| ▸ | S25 | — | 0.002 | 6.912 eV |
| ▸ | S26 | — | 0.013 | 6.939 eV |
| ▸ | S27 | — | 0.557 | 6.997 eV |
| ▸ | S28 | — | 0.001 | 7.156 eV |
| ▸ | S29 | — | 0.003 | 7.185 eV |
| ▸ | S30 | — | 0.021 | 7.242 eV |
| ▸ | S31 | — | 0.004 | 7.283 eV |
| ▸ | S32 | — | 0.034 | 7.350 eV |
| ▸ | S33 | — | 0.325 | 7.359 eV |
| ▸ | S34 | — | 0.146 | 7.446 eV |
| ▸ | S35 | — | 0.088 | 7.498 eV |
| ▸ | S36 | — | 0.078 | 7.536 eV |
| ▸ | S37 | — | 0.010 | 7.608 eV |
| ▸ | S38 | — | 0.168 | 7.618 eV |
| ▸ | S39 | — | 0.004 | 7.691 eV |
| ▸ | S40 | — | 0.083 | 7.714 eV |
| ▸ | S41 | — | 0.009 | 7.721 eV |
| ▸ | S42 | — | 0.000 | 7.731 eV |
| ▸ | S43 | — | 0.004 | 7.758 eV |
| ▸ | S44 | — | 0.079 | 7.783 eV |
| ▸ | S45 | — | 0.011 | 7.800 eV |
| ▸ | S46 | — | 0.069 | 7.824 eV |
| ▸ | S47 | — | 0.163 | 7.867 eV |
| ▸ | S48 | — | 0.011 | 7.901 eV |
| ▸ | S49 | — | 0.000 | 7.933 eV |
| ▸ | S50 | — | 0.005 | 7.956 eV |
| ▸ | S51 | — | 0.185 | 7.996 eV |
| ▸ | S52 | — | 0.080 | 8.010 eV |
| ▸ | S53 | — | 0.429 | 8.017 eV |
| ▸ | S54 | — | 0.042 | 8.040 eV |
| ▸ | S55 | — | 0.021 | 8.140 eV |
| ▸ | S56 | — | 0.042 | 8.153 eV |
| ▸ | S57 | — | 0.014 | 8.172 eV |
| ▸ | S58 | — | 0.041 | 8.188 eV |
| ▸ | S59 | — | 0.056 | 8.223 eV |
| ▸ | S60 | — | 0.038 | 8.299 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -24039.83
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 16:31:16
Added 2026-09-10 20:11:21
Legacy ID None
System
Full Name 6-Methoxybenzo[a]pyrene
Short Name 6-methoxybenzo(a)pyrene
PubChem CID 40327
Formula C21H14O
Mass 282.3 u
Point Group C1
Orientation xy
Aliases
6-methoxy-benzo[a]pyrene
6-methoxybenzo[pqr]tetraphene
BENZO(a)PYRENE, 6-METHOXY-
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 |
|---|---|---|---|---|---|---|---|
| 1383 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix