TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.360 | 3.673 eV |
| ▸ | S2 | — | 0.072 | 3.807 eV |
| ▸ | S3 | — | 0.022 | 4.565 eV |
| ▸ | S4 | — | 0.477 | 4.916 eV |
| ▸ | S5 | — | 0.062 | 4.970 eV |
| ▸ | S6 | — | 0.446 | 5.139 eV |
| ▸ | S7 | — | 0.152 | 5.306 eV |
| ▸ | S8 | — | 0.129 | 5.349 eV |
| ▸ | S9 | — | 1.003 | 5.460 eV |
| ▸ | S10 | — | 0.133 | 5.707 eV |
| ▸ | S11 | — | 0.017 | 5.969 eV |
| ▸ | S12 | — | 0.294 | 6.287 eV |
| ▸ | S13 | — | 0.000 | 6.323 eV |
| ▸ | S14 | — | 0.168 | 6.343 eV |
| ▸ | S15 | — | 0.003 | 6.438 eV |
| ▸ | S16 | — | 0.005 | 6.453 eV |
| ▸ | S17 | — | 0.009 | 6.528 eV |
| ▸ | S18 | — | 0.040 | 6.594 eV |
| ▸ | S19 | — | 0.000 | 6.686 eV |
| ▸ | S20 | — | 0.002 | 6.697 eV |
| ▸ | S21 | — | 0.175 | 6.755 eV |
| ▸ | S22 | — | 0.466 | 6.786 eV |
| ▸ | S23 | — | 0.001 | 6.845 eV |
| ▸ | S24 | — | 0.004 | 6.895 eV |
| ▸ | S25 | — | 0.732 | 7.004 eV |
| ▸ | S26 | — | 0.000 | 7.071 eV |
| ▸ | S27 | — | 0.002 | 7.094 eV |
| ▸ | S28 | — | 0.000 | 7.236 eV |
| ▸ | S29 | — | 0.009 | 7.246 eV |
| ▸ | S30 | — | 0.001 | 7.248 eV |
| ▸ | S31 | — | 0.539 | 7.378 eV |
| ▸ | S32 | — | 0.001 | 7.389 eV |
| ▸ | S33 | — | 0.105 | 7.512 eV |
| ▸ | S34 | — | 0.001 | 7.538 eV |
| ▸ | S35 | — | 0.004 | 7.550 eV |
| ▸ | S36 | — | 0.269 | 7.613 eV |
| ▸ | S37 | — | 0.001 | 7.623 eV |
| ▸ | S38 | — | 0.000 | 7.646 eV |
| ▸ | S39 | — | 0.005 | 7.669 eV |
| ▸ | S40 | — | 0.000 | 7.679 eV |
| ▸ | S41 | — | 0.116 | 7.765 eV |
| ▸ | S42 | — | 0.000 | 7.815 eV |
| ▸ | S43 | — | 0.000 | 7.843 eV |
| ▸ | S44 | — | 0.000 | 7.867 eV |
| ▸ | S45 | — | 0.001 | 7.905 eV |
| ▸ | S46 | — | 0.022 | 7.907 eV |
| ▸ | S47 | — | 0.534 | 7.964 eV |
| ▸ | S48 | — | 0.214 | 7.989 eV |
| ▸ | S49 | — | 0.001 | 8.001 eV |
| ▸ | S50 | — | 0.000 | 8.045 eV |
| ▸ | S51 | — | 0.000 | 8.076 eV |
| ▸ | S52 | — | 0.019 | 8.133 eV |
| ▸ | S53 | — | 0.002 | 8.164 eV |
| ▸ | S54 | — | 0.063 | 8.176 eV |
| ▸ | S55 | — | 0.001 | 8.210 eV |
| ▸ | S56 | — | 0.361 | 8.261 eV |
| ▸ | S57 | — | 0.015 | 8.262 eV |
| ▸ | S58 | — | 0.001 | 8.318 eV |
| ▸ | S59 | — | 0.003 | 8.382 eV |
| ▸ | S60 | — | 0.024 | 8.383 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -21992.92
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 14:29:32
Added 2026-09-10 20:11:36
Legacy ID None
System
Full Name 6-Methylbenzo[a]pyrene
Short Name 6-methylbenzo(a)pyrene
PubChem CID 16935
Formula C21H14
Mass 266.3 u
Point Group C1
Orientation xy
Aliases
6-Methylbenzo[def]chrysene
6-methylbenzo[pqr]tetraphene
Benzo(a)pyrene, 6-methyl-
Benzo[a]pyrene, 6-methyl-
Methylbenzo(a)pyrene, 6-
Methylbenzo[a]pyrene, 6-
Methylbenzoprene
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 |
|---|---|---|---|---|---|---|---|
| 1384 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix