TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A1 | 0.000 | 3.797 eV |
| ▸ | S2 | B2 | 0.308 | 3.802 eV |
| ▸ | S3 | B2 | 0.005 | 4.476 eV |
| ▸ | S4 | B2 | 0.011 | 4.746 eV |
| ▸ | S5 | A1 | 0.657 | 5.023 eV |
| ▸ | S6 | B2 | 0.421 | 5.100 eV |
| ▸ | S7 | A1 | 0.039 | 5.163 eV |
| ▸ | S8 | B2 | 0.248 | 5.287 eV |
| ▸ | S9 | A1 | 0.002 | 5.336 eV |
| ▸ | S10 | A1 | 0.021 | 5.496 eV |
| ▸ | S11 | B2 | 0.205 | 5.744 eV |
| ▸ | S12 | A1 | 0.040 | 5.760 eV |
| ▸ | S13 | B2 | 0.004 | 6.017 eV |
| ▸ | S14 | B2 | 0.000 | 6.223 eV |
| ▸ | S15 | A1 | 0.023 | 6.303 eV |
| ▸ | S16 | B2 | 0.006 | 6.399 eV |
| ▸ | S17 | A1 | 0.272 | 6.422 eV |
| ▸ | S18 | B1 | 0.000 | 6.561 eV |
| ▸ | S19 | A2 | 0.000 | 6.588 eV |
| ▸ | S20 | A1 | 0.726 | 6.621 eV |
| ▸ | S21 | B2 | 0.011 | 6.664 eV |
| ▸ | S22 | A1 | 0.013 | 6.722 eV |
| ▸ | S23 | A2 | 0.000 | 6.760 eV |
| ▸ | S24 | B2 | 1.740 | 6.964 eV |
| ▸ | S25 | B1 | 0.000 | 6.983 eV |
| ▸ | S26 | A2 | 0.000 | 7.005 eV |
| ▸ | S27 | A1 | 0.101 | 7.050 eV |
| ▸ | S28 | A1 | 0.025 | 7.136 eV |
| ▸ | S29 | A2 | 0.000 | 7.186 eV |
| ▸ | S30 | B2 | 0.045 | 7.203 eV |
| ▸ | S31 | B1 | 0.001 | 7.223 eV |
| ▸ | S32 | A1 | 0.076 | 7.268 eV |
| ▸ | S33 | A1 | 0.235 | 7.321 eV |
| ▸ | S34 | B1 | 0.001 | 7.363 eV |
| ▸ | S35 | B2 | 0.558 | 7.370 eV |
| ▸ | S36 | B1 | 0.000 | 7.484 eV |
| ▸ | S37 | A1 | 1.767 | 7.491 eV |
| ▸ | S38 | A2 | 0.000 | 7.499 eV |
| ▸ | S39 | B1 | 0.002 | 7.533 eV |
| ▸ | S40 | B2 | 0.008 | 7.541 eV |
| ▸ | S41 | A2 | 0.000 | 7.593 eV |
| ▸ | S42 | B1 | 0.004 | 7.620 eV |
| ▸ | S43 | B1 | 0.009 | 7.638 eV |
| ▸ | S44 | B2 | 0.030 | 7.668 eV |
| ▸ | S45 | A2 | 0.000 | 7.703 eV |
| ▸ | S46 | B1 | 0.000 | 7.744 eV |
| ▸ | S47 | A2 | 0.000 | 7.766 eV |
| ▸ | S48 | A1 | 0.162 | 7.777 eV |
| ▸ | S49 | A2 | 0.000 | 7.808 eV |
| ▸ | S50 | A2 | 0.000 | 7.832 eV |
| ▸ | S51 | B2 | 0.089 | 7.857 eV |
| ▸ | S52 | B1 | 0.000 | 7.892 eV |
| ▸ | S53 | A1 | 0.000 | 7.975 eV |
| ▸ | S54 | A2 | 0.000 | 8.002 eV |
| ▸ | S55 | B2 | 0.026 | 8.022 eV |
| ▸ | S56 | B2 | 0.021 | 8.087 eV |
| ▸ | S57 | A2 | 0.000 | 8.088 eV |
| ▸ | S58 | A1 | 0.034 | 8.122 eV |
| ▸ | S59 | A2 | 0.000 | 8.148 eV |
| ▸ | S60 | B1 | 0.000 | 8.203 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -22997.85
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 15:33:36
Added 2026-09-10 20:54:36
Legacy ID None
System
Full Name Benzo[ghi]perylene
Short Name anthanthrene
PubChem CID 9117
Formula C22H12
Mass 276.3 u
Point Group C2v
Orientation yz
Aliases
Benzo (g,h,i) perylene
benzo[ghi]-perylene
hexacyclo[12.8.0.0^{2,11}.0^{3,8}.0^{4,21}.0^{17,22}]docosa-1(14),2(11),3(8),4,6,9,12,15,17(22),18,20-undecaene
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 |
|---|---|---|---|---|---|---|---|
| 1558 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix