TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.450 | 3.657 eV |
| ▸ | S2 | — | 0.015 | 3.769 eV |
| ▸ | S3 | — | 0.002 | 4.610 eV |
| ▸ | S4 | — | 0.291 | 4.883 eV |
| ▸ | S5 | — | 0.198 | 4.941 eV |
| ▸ | S6 | — | 0.347 | 5.053 eV |
| ▸ | S7 | — | 0.355 | 5.210 eV |
| ▸ | S8 | — | 0.033 | 5.300 eV |
| ▸ | S9 | — | 1.293 | 5.482 eV |
| ▸ | S10 | — | 0.023 | 5.696 eV |
| ▸ | S11 | — | 0.003 | 5.938 eV |
| ▸ | S12 | — | 0.064 | 6.174 eV |
| ▸ | S13 | — | 0.143 | 6.288 eV |
| ▸ | S14 | — | 0.122 | 6.341 eV |
| ▸ | S15 | — | 0.050 | 6.381 eV |
| ▸ | S16 | — | 0.002 | 6.421 eV |
| ▸ | S17 | — | 0.001 | 6.534 eV |
| ▸ | S18 | — | 0.056 | 6.566 eV |
| ▸ | S19 | — | 0.000 | 6.607 eV |
| ▸ | S20 | — | 0.002 | 6.630 eV |
| ▸ | S21 | — | 0.051 | 6.713 eV |
| ▸ | S22 | — | 0.227 | 6.764 eV |
| ▸ | S23 | — | 0.225 | 6.772 eV |
| ▸ | S24 | — | 0.105 | 6.839 eV |
| ▸ | S25 | — | 0.159 | 6.998 eV |
| ▸ | S26 | — | 0.058 | 7.071 eV |
| ▸ | S27 | — | 0.002 | 7.119 eV |
| ▸ | S28 | — | 0.006 | 7.128 eV |
| ▸ | S29 | — | 0.329 | 7.203 eV |
| ▸ | S30 | — | 0.068 | 7.255 eV |
| ▸ | S31 | — | 0.129 | 7.296 eV |
| ▸ | S32 | — | 0.004 | 7.355 eV |
| ▸ | S33 | — | 0.035 | 7.381 eV |
| ▸ | S34 | — | 0.311 | 7.426 eV |
| ▸ | S35 | — | 0.036 | 7.503 eV |
| ▸ | S36 | — | 0.137 | 7.540 eV |
| ▸ | S37 | — | 0.020 | 7.555 eV |
| ▸ | S38 | — | 0.065 | 7.583 eV |
| ▸ | S39 | — | 0.094 | 7.621 eV |
| ▸ | S40 | — | 0.032 | 7.632 eV |
| ▸ | S41 | — | 0.044 | 7.708 eV |
| ▸ | S42 | — | 0.001 | 7.737 eV |
| ▸ | S43 | — | 0.007 | 7.774 eV |
| ▸ | S44 | — | 0.250 | 7.799 eV |
| ▸ | S45 | — | 0.203 | 7.811 eV |
| ▸ | S46 | — | 0.003 | 7.842 eV |
| ▸ | S47 | — | 0.367 | 7.867 eV |
| ▸ | S48 | — | 0.010 | 7.929 eV |
| ▸ | S49 | — | 0.057 | 7.966 eV |
| ▸ | S50 | — | 0.034 | 7.978 eV |
| ▸ | S51 | — | 0.031 | 8.002 eV |
| ▸ | S52 | — | 0.062 | 8.006 eV |
| ▸ | S53 | — | 0.070 | 8.042 eV |
| ▸ | S54 | — | 0.021 | 8.078 eV |
| ▸ | S55 | — | 0.174 | 8.130 eV |
| ▸ | S56 | — | 0.010 | 8.150 eV |
| ▸ | S57 | — | 0.025 | 8.155 eV |
| ▸ | S58 | — | 0.218 | 8.194 eV |
| ▸ | S59 | — | 0.033 | 8.226 eV |
| ▸ | S60 | — | 0.007 | 8.247 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -23062.44
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 16:25:57
Added 2026-09-10 20:16:43
Legacy ID None
System
Full Name 7,10-Dimethylbenzo[a]pyrene
Short Name 7,10-dimethylbenzo(a)pyrene
PubChem CID 44393
Formula C22H16
Mass 280.4 u
Point Group C1
Orientation xy
Aliases
7,10-Dimethylbenz[a]pyrene
7,10-Dimethylbenzo[pqr]tetraphene
BENZO(a)PYRENE, 7,10-DIMETHYL-
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 |
|---|---|---|---|---|---|---|---|
| 1407 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix