TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A1 | 0.821 | 3.127 eV |
| ▸ | S2 | B1 | 0.002 | 3.992 eV |
| ▸ | S3 | B1 | 0.014 | 4.251 eV |
| ▸ | S4 | B1 | 0.019 | 4.298 eV |
| ▸ | S5 | B2 | 0.000 | 4.311 eV |
| ▸ | S6 | B1 | 0.009 | 4.588 eV |
| ▸ | S7 | A2 | 0.000 | 4.752 eV |
| ▸ | S8 | A1 | 0.003 | 4.769 eV |
| ▸ | S9 | A1 | 0.000 | 4.840 eV |
| ▸ | S10 | B1 | 0.000 | 4.883 eV |
| ▸ | S11 | B1 | 0.040 | 5.449 eV |
| ▸ | S12 | B1 | 0.592 | 5.742 eV |
| ▸ | S13 | A1 | 0.009 | 5.773 eV |
| ▸ | S14 | B2 | 0.000 | 6.011 eV |
| ▸ | S15 | A2 | 0.000 | 6.046 eV |
| ▸ | S16 | A1 | 0.015 | 6.074 eV |
| ▸ | S17 | B1 | 0.004 | 6.152 eV |
| ▸ | S18 | A1 | 0.002 | 6.233 eV |
| ▸ | S19 | A1 | 0.008 | 6.306 eV |
| ▸ | S20 | B1 | 0.042 | 6.369 eV |
| ▸ | S21 | B2 | 0.000 | 6.436 eV |
| ▸ | S22 | B1 | 0.015 | 6.447 eV |
| ▸ | S23 | A2 | 0.000 | 6.448 eV |
| ▸ | S24 | B1 | 0.000 | 6.555 eV |
| ▸ | S25 | B1 | 0.006 | 6.589 eV |
| ▸ | S26 | A1 | 1.612 | 6.591 eV |
| ▸ | S27 | A1 | 0.114 | 6.638 eV |
| ▸ | S28 | A2 | 0.000 | 6.769 eV |
| ▸ | S29 | A1 | 0.128 | 6.789 eV |
| ▸ | S30 | A2 | 0.000 | 6.795 eV |
| ▸ | S31 | B2 | 0.000 | 6.819 eV |
| ▸ | S32 | A1 | 0.689 | 6.909 eV |
| ▸ | S33 | B1 | 0.867 | 6.910 eV |
| ▸ | S34 | B2 | 0.000 | 6.987 eV |
| ▸ | S35 | B2 | 0.000 | 7.030 eV |
| ▸ | S36 | A1 | 0.095 | 7.039 eV |
| ▸ | S37 | B1 | 0.288 | 7.058 eV |
| ▸ | S38 | A1 | 0.005 | 7.127 eV |
| ▸ | S39 | A2 | 0.000 | 7.193 eV |
| ▸ | S40 | B2 | 0.000 | 7.213 eV |
| ▸ | S41 | A1 | 0.019 | 7.222 eV |
| ▸ | S42 | A1 | 0.000 | 7.247 eV |
| ▸ | S43 | A2 | 0.000 | 7.266 eV |
| ▸ | S44 | B1 | 0.459 | 7.290 eV |
| ▸ | S45 | A1 | 0.333 | 7.355 eV |
| ▸ | S46 | A1 | 0.012 | 7.384 eV |
| ▸ | S47 | A2 | 0.000 | 7.406 eV |
| ▸ | S48 | B2 | 0.002 | 7.477 eV |
| ▸ | S49 | A2 | 0.000 | 7.483 eV |
| ▸ | S50 | A2 | 0.000 | 7.527 eV |
| ▸ | S51 | B1 | 0.220 | 7.648 eV |
| ▸ | S52 | A2 | 0.000 | 7.694 eV |
| ▸ | S53 | B2 | 0.002 | 7.706 eV |
| ▸ | S54 | A2 | 0.000 | 7.759 eV |
| ▸ | S55 | A1 | 0.002 | 7.770 eV |
| ▸ | S56 | B2 | 0.000 | 7.787 eV |
| ▸ | S57 | B2 | 0.001 | 7.828 eV |
| ▸ | S58 | B1 | 0.490 | 7.991 eV |
| ▸ | S59 | A2 | 0.000 | 8.011 eV |
| ▸ | S60 | A2 | 0.000 | 8.020 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -28566.71
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 21:29:03
Added 2026-09-10 20:30:15
Legacy ID None
System
Full Name Perylene-3,4-dicarboximide
Short Name CID11759047
PubChem CID 11759047
Formula C22H11NO2
Mass 321.3 u
Point Group C2v
Orientation zx
Aliases
16-azahexacyclo[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-Benzo[5,10]anthra[2,1,9-def]isoquinoline-1,3(2H)-dione
1H-Perylo[3,4-cd]pyridine-1,3(2H)-dione
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 |
|---|---|---|---|---|---|---|---|
| 1467 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix