TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.428 | 3.714 eV |
| ▸ | S2 | A' | 0.037 | 3.811 eV |
| ▸ | S3 | A' | 0.013 | 4.617 eV |
| ▸ | S4 | A' | 0.004 | 4.968 eV |
| ▸ | S5 | A' | 0.563 | 4.987 eV |
| ▸ | S6 | A' | 0.003 | 5.075 eV |
| ▸ | S7 | A' | 0.542 | 5.242 eV |
| ▸ | S8 | A' | 0.002 | 5.341 eV |
| ▸ | S9 | A' | 1.150 | 5.453 eV |
| ▸ | S10 | A' | 0.113 | 5.714 eV |
| ▸ | S11 | A' | 0.043 | 6.013 eV |
| ▸ | S12 | A' | 0.270 | 6.290 eV |
| ▸ | S13 | A' | 0.306 | 6.344 eV |
| ▸ | S14 | A" | 0.000 | 6.364 eV |
| ▸ | S15 | A' | 0.007 | 6.409 eV |
| ▸ | S16 | A" | 0.002 | 6.481 eV |
| ▸ | S17 | A' | 0.014 | 6.541 eV |
| ▸ | S18 | A' | 0.038 | 6.616 eV |
| ▸ | S19 | A" | 0.000 | 6.692 eV |
| ▸ | S20 | A" | 0.000 | 6.737 eV |
| ▸ | S21 | A' | 0.671 | 6.758 eV |
| ▸ | S22 | A' | 0.035 | 6.806 eV |
| ▸ | S23 | A" | 0.004 | 6.865 eV |
| ▸ | S24 | A' | 0.119 | 6.875 eV |
| ▸ | S25 | A' | 0.256 | 7.098 eV |
| ▸ | S26 | A" | 0.000 | 7.102 eV |
| ▸ | S27 | A" | 0.000 | 7.155 eV |
| ▸ | S28 | A" | 0.000 | 7.260 eV |
| ▸ | S29 | A' | 0.107 | 7.279 eV |
| ▸ | S30 | A" | 0.000 | 7.285 eV |
| ▸ | S31 | A' | 0.298 | 7.325 eV |
| ▸ | S32 | A" | 0.000 | 7.404 eV |
| ▸ | S33 | A' | 0.281 | 7.465 eV |
| ▸ | S34 | A" | 0.001 | 7.580 eV |
| ▸ | S35 | A" | 0.003 | 7.587 eV |
| ▸ | S36 | A' | 0.323 | 7.620 eV |
| ▸ | S37 | A" | 0.000 | 7.663 eV |
| ▸ | S38 | A" | 0.001 | 7.686 eV |
| ▸ | S39 | A' | 0.006 | 7.691 eV |
| ▸ | S40 | A" | 0.001 | 7.691 eV |
| ▸ | S41 | A" | 0.001 | 7.783 eV |
| ▸ | S42 | A' | 0.180 | 7.810 eV |
| ▸ | S43 | A" | 0.001 | 7.842 eV |
| ▸ | S44 | A" | 0.001 | 7.862 eV |
| ▸ | S45 | A" | 0.000 | 7.868 eV |
| ▸ | S46 | A' | 0.473 | 7.871 eV |
| ▸ | S47 | A' | 0.256 | 8.000 eV |
| ▸ | S48 | A" | 0.000 | 8.001 eV |
| ▸ | S49 | A' | 0.062 | 8.039 eV |
| ▸ | S50 | A" | 0.000 | 8.052 eV |
| ▸ | S51 | A' | 0.047 | 8.080 eV |
| ▸ | S52 | A" | 0.001 | 8.091 eV |
| ▸ | S53 | A" | 0.005 | 8.138 eV |
| ▸ | S54 | A' | 0.025 | 8.184 eV |
| ▸ | S55 | A" | 0.000 | 8.206 eV |
| ▸ | S56 | A" | 0.000 | 8.245 eV |
| ▸ | S57 | A' | 0.525 | 8.294 eV |
| ▸ | S58 | A" | 0.004 | 8.322 eV |
| ▸ | S59 | A" | 0.000 | 8.342 eV |
| ▸ | S60 | A' | 0.038 | 8.395 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -21993.05
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 13:58:49
Added 2026-09-10 20:14:56
Legacy ID None
System
Full Name 7-Methylbenzo[a]pyrene
Short Name 7-methylbenzo(a)pyrene
PubChem CID 44368
Formula C21H14
Mass 266.3 u
Point Group Cs
Orientation xy
Aliases
7-Methylbenz[a]pyrene
7-methylbenzo[pqr]tetraphene
BENZO(a)PYRENE, 7-METHYL-
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 |
|---|---|---|---|---|---|---|---|
| 1399 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix