TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A1 | 0.809 | 3.131 eV |
| ▸ | S2 | B1 | 0.002 | 3.991 eV |
| ▸ | S3 | B1 | 0.010 | 4.197 eV |
| ▸ | S4 | B1 | 0.031 | 4.298 eV |
| ▸ | S5 | B2 | 0.000 | 4.559 eV |
| ▸ | S6 | B1 | 0.009 | 4.569 eV |
| ▸ | S7 | A1 | 0.003 | 4.797 eV |
| ▸ | S8 | A1 | 0.000 | 4.850 eV |
| ▸ | S9 | A2 | 0.000 | 4.955 eV |
| ▸ | S10 | B1 | 0.002 | 4.973 eV |
| ▸ | S11 | B1 | 0.510 | 5.628 eV |
| ▸ | S12 | A1 | 0.011 | 5.733 eV |
| ▸ | S13 | A2 | 0.000 | 5.981 eV |
| ▸ | S14 | A1 | 0.019 | 6.015 eV |
| ▸ | S15 | B2 | 0.000 | 6.020 eV |
| ▸ | S16 | B1 | 0.011 | 6.046 eV |
| ▸ | S17 | A1 | 0.011 | 6.209 eV |
| ▸ | S18 | B1 | 0.029 | 6.355 eV |
| ▸ | S19 | A1 | 0.011 | 6.378 eV |
| ▸ | S20 | B1 | 0.059 | 6.385 eV |
| ▸ | S21 | A2 | 0.000 | 6.466 eV |
| ▸ | S22 | B1 | 0.028 | 6.485 eV |
| ▸ | S23 | B2 | 0.000 | 6.547 eV |
| ▸ | S24 | A1 | 1.604 | 6.577 eV |
| ▸ | S25 | B1 | 0.013 | 6.578 eV |
| ▸ | S26 | A1 | 0.241 | 6.610 eV |
| ▸ | S27 | B1 | 0.000 | 6.619 eV |
| ▸ | S28 | A1 | 0.143 | 6.793 eV |
| ▸ | S29 | A2 | 0.000 | 6.817 eV |
| ▸ | S30 | B2 | 0.000 | 6.829 eV |
| ▸ | S31 | A1 | 0.576 | 6.930 eV |
| ▸ | S32 | B1 | 1.379 | 6.970 eV |
| ▸ | S33 | A2 | 0.000 | 7.020 eV |
| ▸ | S34 | B1 | 0.093 | 7.045 eV |
| ▸ | S35 | A1 | 0.055 | 7.057 eV |
| ▸ | S36 | B2 | 0.001 | 7.074 eV |
| ▸ | S37 | B2 | 0.000 | 7.091 eV |
| ▸ | S38 | A2 | 0.000 | 7.106 eV |
| ▸ | S39 | A1 | 0.048 | 7.200 eV |
| ▸ | S40 | A1 | 0.013 | 7.212 eV |
| ▸ | S41 | B2 | 0.000 | 7.307 eV |
| ▸ | S42 | A2 | 0.000 | 7.308 eV |
| ▸ | S43 | B1 | 0.321 | 7.318 eV |
| ▸ | S44 | A2 | 0.000 | 7.388 eV |
| ▸ | S45 | A1 | 0.285 | 7.407 eV |
| ▸ | S46 | B2 | 0.002 | 7.474 eV |
| ▸ | S47 | A2 | 0.000 | 7.594 eV |
| ▸ | S48 | A2 | 0.000 | 7.628 eV |
| ▸ | S49 | A2 | 0.000 | 7.700 eV |
| ▸ | S50 | A1 | 0.000 | 7.731 eV |
| ▸ | S51 | B2 | 0.002 | 7.750 eV |
| ▸ | S52 | B2 | 0.000 | 7.819 eV |
| ▸ | S53 | A2 | 0.000 | 7.826 eV |
| ▸ | S54 | A1 | 0.004 | 7.833 eV |
| ▸ | S55 | B2 | 0.001 | 7.845 eV |
| ▸ | S56 | A2 | 0.000 | 7.871 eV |
| ▸ | S57 | B1 | 0.135 | 7.978 eV |
| ▸ | S58 | A1 | 0.125 | 8.021 eV |
| ▸ | S59 | A2 | 0.000 | 8.036 eV |
| ▸ | S60 | A2 | 0.000 | 8.068 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -29107.15
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 21:32:27
Added 2026-09-10 20:30:34
Legacy ID None
System
Full Name 3,4-Perylenedicarboxylic anhydride
Short Name CID11759069
PubChem CID 11759069
Formula C22H10O3
Mass 322.3 u
Point Group C2v
Orientation zx
Aliases
16-oxahexacyclo[12.6.2.1^{2,6}.0^{11,21}.0^{18,22}.0^{10,23}]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaene-15,17-dione
1H,3H-benzo[10,5]anthra[2,1,9-def]isochromene-1,3-dione
Perylene-3,4-dicarboxylic anhydride
Geometry
Light
Momentum Space
k-Path
Detector
Real Space
Spectrum
Units
Atoms
Visibility
Orbital
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Scene
Composition
Hole Position
| ID | XC Functional | Basis Set | Code | Charge | Spin | Casida | Legacy |
|---|---|---|---|---|---|---|---|
| 1468 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix