TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.001 | 4.018 eV |
| ▸ | S2 | — | 0.216 | 4.227 eV |
| ▸ | S3 | — | 0.029 | 4.747 eV |
| ▸ | S4 | — | 0.018 | 4.919 eV |
| ▸ | S5 | — | 0.674 | 4.988 eV |
| ▸ | S6 | — | 0.115 | 5.104 eV |
| ▸ | S7 | — | 0.601 | 5.473 eV |
| ▸ | S8 | — | 0.020 | 5.541 eV |
| ▸ | S9 | — | 0.105 | 5.575 eV |
| ▸ | S10 | — | 0.026 | 5.733 eV |
| ▸ | S11 | — | 0.105 | 5.926 eV |
| ▸ | S12 | — | 0.360 | 5.951 eV |
| ▸ | S13 | — | 0.179 | 6.295 eV |
| ▸ | S14 | — | 0.070 | 6.510 eV |
| ▸ | S15 | — | 0.018 | 6.543 eV |
| ▸ | S16 | — | 0.020 | 6.656 eV |
| ▸ | S17 | — | 0.577 | 6.733 eV |
| ▸ | S18 | — | 0.025 | 6.770 eV |
| ▸ | S19 | — | 0.047 | 6.849 eV |
| ▸ | S20 | — | 0.497 | 6.890 eV |
| ▸ | S21 | — | 0.229 | 6.894 eV |
| ▸ | S22 | — | 0.001 | 6.977 eV |
| ▸ | S23 | — | 0.004 | 6.983 eV |
| ▸ | S24 | — | 0.062 | 7.037 eV |
| ▸ | S25 | — | 0.009 | 7.086 eV |
| ▸ | S26 | — | 0.044 | 7.132 eV |
| ▸ | S27 | — | 0.601 | 7.164 eV |
| ▸ | S28 | — | 0.051 | 7.182 eV |
| ▸ | S29 | — | 0.611 | 7.231 eV |
| ▸ | S30 | — | 0.005 | 7.285 eV |
| ▸ | S31 | — | 0.009 | 7.403 eV |
| ▸ | S32 | — | 0.015 | 7.476 eV |
| ▸ | S33 | — | 0.011 | 7.484 eV |
| ▸ | S34 | — | 0.010 | 7.533 eV |
| ▸ | S35 | — | 0.019 | 7.556 eV |
| ▸ | S36 | — | 0.014 | 7.609 eV |
| ▸ | S37 | — | 0.016 | 7.629 eV |
| ▸ | S38 | — | 0.008 | 7.649 eV |
| ▸ | S39 | — | 0.026 | 7.681 eV |
| ▸ | S40 | — | 0.096 | 7.688 eV |
| ▸ | S41 | — | 0.060 | 7.715 eV |
| ▸ | S42 | — | 0.018 | 7.729 eV |
| ▸ | S43 | — | 0.117 | 7.745 eV |
| ▸ | S44 | — | 0.006 | 7.798 eV |
| ▸ | S45 | — | 0.056 | 7.863 eV |
| ▸ | S46 | — | 0.012 | 7.876 eV |
| ▸ | S47 | — | 0.041 | 7.950 eV |
| ▸ | S48 | — | 0.029 | 7.976 eV |
| ▸ | S49 | — | 0.482 | 7.992 eV |
| ▸ | S50 | — | 0.038 | 8.039 eV |
| ▸ | S51 | — | 0.034 | 8.053 eV |
| ▸ | S52 | — | 0.170 | 8.082 eV |
| ▸ | S53 | — | 0.001 | 8.127 eV |
| ▸ | S54 | — | 0.037 | 8.170 eV |
| ▸ | S55 | — | 0.053 | 8.208 eV |
| ▸ | S56 | — | 0.008 | 8.238 eV |
| ▸ | S57 | — | 0.032 | 8.270 eV |
| ▸ | S58 | — | 0.009 | 8.295 eV |
| ▸ | S59 | — | 0.027 | 8.310 eV |
| ▸ | S60 | — | 0.006 | 8.386 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -21992.90
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 14:31:41
Added 2026-09-10 19:27:26
Legacy ID None
System
Full Name 8-Methylbenzo[e]pyrene
Short Name 1-methylbenzo(e)pyrene
PubChem CID 133425
Formula C21H14
Mass 266.3 u
Point Group C1
Orientation xy
Aliases
1-methylbenzo[e]pyrene
Benzo(e)pyrene, 1-methyl-
Benzo[e]pyrene, 1-methyl-
Benzopyrene, methyl-
Methylbenzopyrene
Methylbenzpyren
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 |
|---|---|---|---|---|---|---|---|
| 1147 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix