TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.372 | 3.760 eV |
| ▸ | S2 | A' | 0.042 | 3.800 eV |
| ▸ | S3 | A' | 0.022 | 4.624 eV |
| ▸ | S4 | A' | 0.234 | 4.924 eV |
| ▸ | S5 | A' | 0.396 | 4.975 eV |
| ▸ | S6 | A' | 0.215 | 5.192 eV |
| ▸ | S7 | A' | 0.430 | 5.309 eV |
| ▸ | S8 | A' | 0.135 | 5.331 eV |
| ▸ | S9 | A' | 1.066 | 5.434 eV |
| ▸ | S10 | A' | 0.144 | 5.653 eV |
| ▸ | S11 | A' | 0.063 | 5.962 eV |
| ▸ | S12 | A' | 0.143 | 6.306 eV |
| ▸ | S13 | A' | 0.384 | 6.355 eV |
| ▸ | S14 | A" | 0.000 | 6.402 eV |
| ▸ | S15 | A' | 0.027 | 6.408 eV |
| ▸ | S16 | A' | 0.049 | 6.547 eV |
| ▸ | S17 | A' | 0.022 | 6.597 eV |
| ▸ | S18 | A" | 0.000 | 6.652 eV |
| ▸ | S19 | A" | 0.000 | 6.744 eV |
| ▸ | S20 | A" | 0.001 | 6.772 eV |
| ▸ | S21 | A' | 0.469 | 6.789 eV |
| ▸ | S22 | A' | 0.453 | 6.833 eV |
| ▸ | S23 | A" | 0.001 | 6.854 eV |
| ▸ | S24 | A' | 0.008 | 6.896 eV |
| ▸ | S25 | A' | 0.407 | 7.091 eV |
| ▸ | S26 | A" | 0.001 | 7.120 eV |
| ▸ | S27 | A" | 0.000 | 7.136 eV |
| ▸ | S28 | A' | 0.019 | 7.171 eV |
| ▸ | S29 | A" | 0.000 | 7.268 eV |
| ▸ | S30 | A" | 0.000 | 7.309 eV |
| ▸ | S31 | A' | 0.381 | 7.342 eV |
| ▸ | S32 | A' | 0.080 | 7.458 eV |
| ▸ | S33 | A" | 0.000 | 7.460 eV |
| ▸ | S34 | A" | 0.000 | 7.519 eV |
| ▸ | S35 | A" | 0.003 | 7.564 eV |
| ▸ | S36 | A' | 0.361 | 7.580 eV |
| ▸ | S37 | A" | 0.000 | 7.622 eV |
| ▸ | S38 | A" | 0.001 | 7.674 eV |
| ▸ | S39 | A' | 0.051 | 7.682 eV |
| ▸ | S40 | A" | 0.000 | 7.707 eV |
| ▸ | S41 | A' | 0.160 | 7.762 eV |
| ▸ | S42 | A" | 0.000 | 7.777 eV |
| ▸ | S43 | A" | 0.000 | 7.816 eV |
| ▸ | S44 | A' | 0.028 | 7.837 eV |
| ▸ | S45 | A" | 0.001 | 7.857 eV |
| ▸ | S46 | A" | 0.004 | 7.908 eV |
| ▸ | S47 | A' | 0.703 | 7.994 eV |
| ▸ | S48 | A' | 0.016 | 8.002 eV |
| ▸ | S49 | A" | 0.001 | 8.021 eV |
| ▸ | S50 | A" | 0.001 | 8.030 eV |
| ▸ | S51 | A' | 0.009 | 8.072 eV |
| ▸ | S52 | A" | 0.000 | 8.086 eV |
| ▸ | S53 | A" | 0.000 | 8.110 eV |
| ▸ | S54 | A' | 0.014 | 8.149 eV |
| ▸ | S55 | A" | 0.005 | 8.223 eV |
| ▸ | S56 | A" | 0.002 | 8.240 eV |
| ▸ | S57 | A' | 0.019 | 8.247 eV |
| ▸ | S58 | A' | 0.378 | 8.284 eV |
| ▸ | S59 | A" | 0.000 | 8.314 eV |
| ▸ | S60 | A" | 0.000 | 8.334 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 14:25:30
Added 2026-09-10 19:42:33
Legacy ID None
System
Full Name 2-Methylbenzo[a]pyrene
Short Name 2-methylbenzo[a]pyrene
PubChem CID 28037
Formula C21H14
Mass 266.3 u
Point Group Cs
Orientation xy
Aliases
2-Methylbenzo[pqr]tetraphene
BENZO(a)PYRENE, 2-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 |
|---|---|---|---|---|---|---|---|
| 1229 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix