TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.289 | 3.725 eV |
| ▸ | S2 | A' | 0.152 | 3.825 eV |
| ▸ | S3 | A' | 0.016 | 4.590 eV |
| ▸ | S4 | A' | 0.365 | 4.965 eV |
| ▸ | S5 | A' | 0.242 | 4.998 eV |
| ▸ | S6 | A' | 0.235 | 5.182 eV |
| ▸ | S7 | A' | 0.303 | 5.294 eV |
| ▸ | S8 | A' | 0.183 | 5.335 eV |
| ▸ | S9 | A' | 1.175 | 5.457 eV |
| ▸ | S10 | A' | 0.097 | 5.705 eV |
| ▸ | S11 | A' | 0.033 | 5.952 eV |
| ▸ | S12 | A' | 0.443 | 6.312 eV |
| ▸ | S13 | A' | 0.019 | 6.334 eV |
| ▸ | S14 | A" | 0.000 | 6.438 eV |
| ▸ | S15 | A' | 0.008 | 6.457 eV |
| ▸ | S16 | A' | 0.049 | 6.516 eV |
| ▸ | S17 | A' | 0.022 | 6.622 eV |
| ▸ | S18 | A" | 0.000 | 6.625 eV |
| ▸ | S19 | A" | 0.000 | 6.665 eV |
| ▸ | S20 | A" | 0.000 | 6.753 eV |
| ▸ | S21 | A' | 0.634 | 6.755 eV |
| ▸ | S22 | A' | 0.185 | 6.792 eV |
| ▸ | S23 | A" | 0.000 | 6.840 eV |
| ▸ | S24 | A' | 0.116 | 6.871 eV |
| ▸ | S25 | A' | 0.396 | 7.086 eV |
| ▸ | S26 | A" | 0.000 | 7.132 eV |
| ▸ | S27 | A" | 0.001 | 7.175 eV |
| ▸ | S28 | A' | 0.010 | 7.218 eV |
| ▸ | S29 | A" | 0.002 | 7.235 eV |
| ▸ | S30 | A" | 0.000 | 7.302 eV |
| ▸ | S31 | A' | 0.399 | 7.388 eV |
| ▸ | S32 | A" | 0.000 | 7.470 eV |
| ▸ | S33 | A' | 0.081 | 7.503 eV |
| ▸ | S34 | A" | 0.000 | 7.541 eV |
| ▸ | S35 | A' | 0.338 | 7.595 eV |
| ▸ | S36 | A" | 0.000 | 7.605 eV |
| ▸ | S37 | A" | 0.002 | 7.613 eV |
| ▸ | S38 | A' | 0.053 | 7.631 eV |
| ▸ | S39 | A" | 0.000 | 7.692 eV |
| ▸ | S40 | A" | 0.000 | 7.705 eV |
| ▸ | S41 | A" | 0.003 | 7.761 eV |
| ▸ | S42 | A' | 0.020 | 7.804 eV |
| ▸ | S43 | A" | 0.000 | 7.814 eV |
| ▸ | S44 | A" | 0.002 | 7.817 eV |
| ▸ | S45 | A' | 0.601 | 7.876 eV |
| ▸ | S46 | A" | 0.001 | 7.876 eV |
| ▸ | S47 | A' | 0.285 | 7.965 eV |
| ▸ | S48 | A' | 0.044 | 8.016 eV |
| ▸ | S49 | A" | 0.000 | 8.020 eV |
| ▸ | S50 | A" | 0.006 | 8.039 eV |
| ▸ | S51 | A' | 0.063 | 8.100 eV |
| ▸ | S52 | A" | 0.001 | 8.111 eV |
| ▸ | S53 | A" | 0.001 | 8.123 eV |
| ▸ | S54 | A' | 0.057 | 8.140 eV |
| ▸ | S55 | A" | 0.001 | 8.202 eV |
| ▸ | S56 | A" | 0.001 | 8.235 eV |
| ▸ | S57 | A' | 0.327 | 8.297 eV |
| ▸ | S58 | A" | 0.000 | 8.315 eV |
| ▸ | S59 | A" | 0.000 | 8.330 eV |
| ▸ | S60 | A' | 0.023 | 8.341 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -21993.15
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 14:39:10
Added 2026-09-10 20:22:28
Legacy ID None
System
Full Name 9-Methylbenzo[a]pyrene
Short Name 9-methylbenzo[a]pyrene
PubChem CID 51117
Formula C21H14
Mass 266.3 u
Point Group Cs
Orientation xy
Aliases
9-Methylbenz[a]pyrene
9-Methylbenzo[pqr]tetraphene
BENZO(a)PYRENE, 9-METHYL-
Benzo[a]pyrene, 9-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 |
|---|---|---|---|---|---|---|---|
| 1434 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix