TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.356 | 3.709 eV |
| ▸ | S2 | A' | 0.059 | 3.803 eV |
| ▸ | S3 | A' | 0.002 | 4.603 eV |
| ▸ | S4 | A' | 0.051 | 4.966 eV |
| ▸ | S5 | A' | 0.797 | 4.992 eV |
| ▸ | S6 | A' | 0.006 | 5.153 eV |
| ▸ | S7 | A' | 0.282 | 5.291 eV |
| ▸ | S8 | A' | 0.009 | 5.357 eV |
| ▸ | S9 | A' | 1.505 | 5.517 eV |
| ▸ | S10 | A' | 0.050 | 5.709 eV |
| ▸ | S11 | A' | 0.018 | 5.890 eV |
| ▸ | S12 | A' | 0.035 | 6.256 eV |
| ▸ | S13 | A' | 0.174 | 6.389 eV |
| ▸ | S14 | A' | 0.037 | 6.401 eV |
| ▸ | S15 | A" | 0.000 | 6.412 eV |
| ▸ | S16 | A" | 0.000 | 6.572 eV |
| ▸ | S17 | A' | 0.004 | 6.588 eV |
| ▸ | S18 | A' | 0.067 | 6.606 eV |
| ▸ | S19 | A" | 0.000 | 6.662 eV |
| ▸ | S20 | A" | 0.000 | 6.673 eV |
| ▸ | S21 | A' | 0.056 | 6.743 eV |
| ▸ | S22 | A" | 0.000 | 6.813 eV |
| ▸ | S23 | A' | 0.754 | 6.824 eV |
| ▸ | S24 | A' | 0.002 | 6.901 eV |
| ▸ | S25 | A" | 0.000 | 7.084 eV |
| ▸ | S26 | A' | 0.309 | 7.146 eV |
| ▸ | S27 | A" | 0.000 | 7.196 eV |
| ▸ | S28 | A" | 0.000 | 7.251 eV |
| ▸ | S29 | A" | 0.001 | 7.285 eV |
| ▸ | S30 | A' | 0.104 | 7.303 eV |
| ▸ | S31 | A' | 0.437 | 7.325 eV |
| ▸ | S32 | A" | 0.000 | 7.438 eV |
| ▸ | S33 | A" | 0.001 | 7.505 eV |
| ▸ | S34 | A' | 0.210 | 7.508 eV |
| ▸ | S35 | A" | 0.000 | 7.551 eV |
| ▸ | S36 | A' | 0.153 | 7.594 eV |
| ▸ | S37 | A" | 0.003 | 7.623 eV |
| ▸ | S38 | A' | 0.199 | 7.629 eV |
| ▸ | S39 | A" | 0.000 | 7.644 eV |
| ▸ | S40 | A" | 0.003 | 7.696 eV |
| ▸ | S41 | A" | 0.003 | 7.759 eV |
| ▸ | S42 | A' | 0.061 | 7.796 eV |
| ▸ | S43 | A" | 0.001 | 7.816 eV |
| ▸ | S44 | A" | 0.001 | 7.853 eV |
| ▸ | S45 | A" | 0.000 | 7.868 eV |
| ▸ | S46 | A' | 0.597 | 7.894 eV |
| ▸ | S47 | A' | 0.035 | 7.937 eV |
| ▸ | S48 | A" | 0.000 | 8.005 eV |
| ▸ | S49 | A' | 0.222 | 8.007 eV |
| ▸ | S50 | A" | 0.000 | 8.024 eV |
| ▸ | S51 | A" | 0.003 | 8.040 eV |
| ▸ | S52 | A' | 0.308 | 8.061 eV |
| ▸ | S53 | A' | 0.012 | 8.114 eV |
| ▸ | S54 | A" | 0.003 | 8.170 eV |
| ▸ | S55 | A" | 0.000 | 8.201 eV |
| ▸ | S56 | A" | 0.002 | 8.238 eV |
| ▸ | S57 | A' | 0.129 | 8.274 eV |
| ▸ | S58 | A" | 0.000 | 8.275 eV |
| ▸ | S59 | A" | 0.007 | 8.331 eV |
| ▸ | S60 | A' | 0.133 | 8.356 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -21992.79
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 13:59:58
Added 2026-09-10 09:26:15
Legacy ID None
System
Full Name 10-Methylbenzo[a]pyrene
Short Name 10-methylbenzo(a)pyrene
PubChem CID 44392
Formula C21H14
Mass 266.3 u
Point Group Cs
Orientation xy
Aliases
10-Methylbenz[a]pyrene
10-Methylbenzo[pqr]tetraphene
10-Monomethylbenzo[a]pyrene
BENZO(a)PYRENE, 10-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 |
|---|---|---|---|---|---|---|---|
| 1096 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix