TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | — | 0.826 | 3.158 eV |
| ▸ | S2 | — | 0.000 | 3.378 eV |
| ▸ | S3 | — | 0.007 | 4.078 eV |
| ▸ | S4 | — | 0.096 | 4.172 eV |
| ▸ | S5 | — | 0.156 | 4.332 eV |
| ▸ | S6 | — | 0.034 | 4.371 eV |
| ▸ | S7 | — | 0.478 | 4.463 eV |
| ▸ | S8 | — | 0.273 | 4.616 eV |
| ▸ | S9 | — | 0.031 | 4.725 eV |
| ▸ | S10 | — | 0.633 | 4.789 eV |
| ▸ | S11 | — | 0.026 | 4.876 eV |
| ▸ | S12 | — | 0.200 | 5.024 eV |
| ▸ | S13 | — | 0.134 | 5.132 eV |
| ▸ | S14 | — | 0.034 | 5.237 eV |
| ▸ | S15 | — | 0.094 | 5.374 eV |
| ▸ | S16 | — | 0.061 | 5.387 eV |
| ▸ | S17 | — | 0.039 | 5.484 eV |
| ▸ | S18 | — | 0.020 | 5.549 eV |
| ▸ | S19 | — | 0.049 | 5.602 eV |
| ▸ | S20 | — | 0.046 | 5.660 eV |
| ▸ | S21 | — | 0.327 | 5.773 eV |
| ▸ | S22 | — | 0.112 | 5.882 eV |
| ▸ | S23 | — | 0.006 | 5.953 eV |
| ▸ | S24 | — | 0.093 | 6.006 eV |
| ▸ | S25 | — | 0.103 | 6.043 eV |
| ▸ | S26 | — | 0.050 | 6.116 eV |
| ▸ | S27 | — | 0.031 | 6.133 eV |
| ▸ | S28 | — | 0.016 | 6.174 eV |
| ▸ | S29 | — | 0.407 | 6.255 eV |
| ▸ | S30 | — | 0.022 | 6.296 eV |
| ▸ | S31 | — | 0.525 | 6.332 eV |
| ▸ | S32 | — | 0.041 | 6.364 eV |
| ▸ | S33 | — | 0.264 | 6.374 eV |
| ▸ | S34 | — | 0.156 | 6.425 eV |
| ▸ | S35 | — | 0.014 | 6.507 eV |
| ▸ | S36 | — | 0.290 | 6.572 eV |
| ▸ | S37 | — | 0.085 | 6.589 eV |
| ▸ | S38 | — | 0.005 | 6.612 eV |
| ▸ | S39 | — | 0.379 | 6.690 eV |
| ▸ | S40 | — | 0.002 | 6.726 eV |
| ▸ | S41 | — | 0.025 | 6.742 eV |
| ▸ | S42 | — | 0.038 | 6.754 eV |
| ▸ | S43 | — | 0.441 | 6.784 eV |
| ▸ | S44 | — | 0.201 | 6.819 eV |
| ▸ | S45 | — | 0.026 | 6.841 eV |
| ▸ | S46 | — | 0.292 | 6.884 eV |
| ▸ | S47 | — | 0.084 | 6.910 eV |
| ▸ | S48 | — | 0.039 | 6.922 eV |
| ▸ | S49 | — | 0.501 | 6.946 eV |
| ▸ | S50 | — | 0.507 | 6.959 eV |
| ▸ | S51 | — | 0.041 | 7.008 eV |
| ▸ | S52 | — | 0.084 | 7.049 eV |
| ▸ | S53 | — | 0.245 | 7.062 eV |
| ▸ | S54 | — | 0.063 | 7.109 eV |
| ▸ | S55 | — | 0.166 | 7.156 eV |
| ▸ | S56 | — | 0.044 | 7.161 eV |
| ▸ | S57 | — | 0.037 | 7.204 eV |
| ▸ | S58 | — | 0.025 | 7.244 eV |
| ▸ | S59 | — | 0.038 | 7.264 eV |
| ▸ | S60 | — | 0.015 | 7.278 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -33432.10
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 07:31:56
Added 2026-09-14 07:37:25
Legacy ID None
System
Full Name Benzo[lm]phenanthro-[4,5,6-abcd]perylene
Short Name CID13955894
PubChem CID 13955894
Formula C32H16
Mass 400.5 u
Point Group C1
Orientation xy
Aliases nonacyclo[22.6.2.0^{2,7}.0^{3,20}.0^{4,17}.0^{5,14}.0^{6,11}.0^{21,31}.0^{28,32}]dotriaconta-1(31),2,4(17),5(14),6(11),7,9,12,15,18,20,22,24(32),25,27,29-hexadecaene
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 |
|---|---|---|---|---|---|---|---|
| 1868 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix