TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.385 | 3.662 eV |
| ▸ | S2 | A' | 0.062 | 3.802 eV |
| ▸ | S3 | A' | 0.006 | 4.604 eV |
| ▸ | S4 | A' | 0.412 | 4.897 eV |
| ▸ | S5 | A' | 0.255 | 4.935 eV |
| ▸ | S6 | A' | 0.199 | 5.104 eV |
| ▸ | S7 | A' | 0.195 | 5.284 eV |
| ▸ | S8 | A' | 0.063 | 5.342 eV |
| ▸ | S9 | A' | 1.188 | 5.458 eV |
| ▸ | S10 | A' | 0.185 | 5.706 eV |
| ▸ | S11 | A' | 0.083 | 5.965 eV |
| ▸ | S12 | A' | 0.048 | 6.264 eV |
| ▸ | S13 | A' | 0.434 | 6.337 eV |
| ▸ | S14 | A" | 0.000 | 6.347 eV |
| ▸ | S15 | A' | 0.051 | 6.455 eV |
| ▸ | S16 | A" | 0.003 | 6.514 eV |
| ▸ | S17 | A' | 0.073 | 6.549 eV |
| ▸ | S18 | A' | 0.048 | 6.621 eV |
| ▸ | S19 | A" | 0.000 | 6.689 eV |
| ▸ | S20 | A" | 0.000 | 6.744 eV |
| ▸ | S21 | A' | 0.210 | 6.760 eV |
| ▸ | S22 | A" | 0.003 | 6.779 eV |
| ▸ | S23 | A' | 0.685 | 6.832 eV |
| ▸ | S24 | A' | 0.027 | 6.870 eV |
| ▸ | S25 | A" | 0.000 | 7.041 eV |
| ▸ | S26 | A' | 0.314 | 7.053 eV |
| ▸ | S27 | A" | 0.001 | 7.091 eV |
| ▸ | S28 | A" | 0.001 | 7.219 eV |
| ▸ | S29 | A' | 0.048 | 7.250 eV |
| ▸ | S30 | A" | 0.000 | 7.266 eV |
| ▸ | S31 | A' | 0.432 | 7.341 eV |
| ▸ | S32 | A' | 0.059 | 7.454 eV |
| ▸ | S33 | A" | 0.000 | 7.454 eV |
| ▸ | S34 | A" | 0.000 | 7.540 eV |
| ▸ | S35 | A' | 0.046 | 7.572 eV |
| ▸ | S36 | A" | 0.000 | 7.599 eV |
| ▸ | S37 | A" | 0.002 | 7.652 eV |
| ▸ | S38 | A" | 0.000 | 7.679 eV |
| ▸ | S39 | A' | 0.143 | 7.722 eV |
| ▸ | S40 | A" | 0.003 | 7.723 eV |
| ▸ | S41 | A" | 0.000 | 7.768 eV |
| ▸ | S42 | A' | 0.084 | 7.803 eV |
| ▸ | S43 | A" | 0.000 | 7.810 eV |
| ▸ | S44 | A" | 0.001 | 7.825 eV |
| ▸ | S45 | A" | 0.000 | 7.866 eV |
| ▸ | S46 | A' | 0.558 | 7.866 eV |
| ▸ | S47 | A" | 0.000 | 8.001 eV |
| ▸ | S48 | A' | 0.105 | 8.007 eV |
| ▸ | S49 | A" | 0.002 | 8.034 eV |
| ▸ | S50 | A' | 0.212 | 8.036 eV |
| ▸ | S51 | A" | 0.000 | 8.071 eV |
| ▸ | S52 | A' | 0.004 | 8.087 eV |
| ▸ | S53 | A" | 0.002 | 8.105 eV |
| ▸ | S54 | A' | 0.020 | 8.199 eV |
| ▸ | S55 | A" | 0.003 | 8.235 eV |
| ▸ | S56 | A" | 0.000 | 8.248 eV |
| ▸ | S57 | A' | 0.471 | 8.277 eV |
| ▸ | S58 | A" | 0.000 | 8.331 eV |
| ▸ | S59 | A" | 0.000 | 8.340 eV |
| ▸ | S60 | A' | 0.062 | 8.360 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -21993.07
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 14:12:13
Added 2026-09-10 19:57:25
Legacy ID None
System
Full Name 3-Methylbenzo[a]pyrene
Short Name 3-methylbenzo(a)pyrene
PubChem CID 28036
Formula C21H14
Mass 266.3 u
Point Group Cs
Orientation xy
Aliases
3-Methylbenz[a]pyrene
3-methylbenzo[pqr]tetraphene
BENZO(a)PYRENE, 3-METHYL-
METHYLBENZO(A)PYRENE, 3-
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 |
|---|---|---|---|---|---|---|---|
| 1310 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix