TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | B2 | 0.085 | 2.665 eV |
| ▸ | S2 | A1 | 0.020 | 3.514 eV |
| ▸ | S3 | B1 | 0.002 | 3.792 eV |
| ▸ | S4 | B2 | 0.000 | 3.884 eV |
| ▸ | S5 | B2 | 0.020 | 4.202 eV |
| ▸ | S6 | A2 | 0.000 | 4.281 eV |
| ▸ | S7 | A1 | 4.636 | 4.685 eV |
| ▸ | S8 | A2 | 0.000 | 4.753 eV |
| ▸ | S9 | B2 | 0.030 | 4.822 eV |
| ▸ | S10 | A1 | 0.208 | 4.856 eV |
| ▸ | S11 | B1 | 0.000 | 4.949 eV |
| ▸ | S12 | B2 | 0.001 | 5.077 eV |
| ▸ | S13 | B2 | 0.002 | 5.411 eV |
| ▸ | S14 | B2 | 0.003 | 5.568 eV |
| ▸ | S15 | A2 | 0.000 | 5.593 eV |
| ▸ | S16 | B1 | 0.003 | 5.606 eV |
| ▸ | S17 | B2 | 0.032 | 5.664 eV |
| ▸ | S18 | A2 | 0.000 | 5.740 eV |
| ▸ | S19 | A1 | 0.358 | 5.784 eV |
| ▸ | S20 | B2 | 0.000 | 5.808 eV |
| ▸ | S21 | A1 | 0.055 | 5.975 eV |
| ▸ | S22 | B1 | 0.000 | 6.002 eV |
| ▸ | S23 | A1 | 0.009 | 6.003 eV |
| ▸ | S24 | B2 | 0.339 | 6.080 eV |
| ▸ | S25 | B2 | 0.002 | 6.388 eV |
| ▸ | S26 | B1 | 0.000 | 6.400 eV |
| ▸ | S27 | A2 | 0.000 | 6.418 eV |
| ▸ | S28 | A1 | 0.180 | 6.420 eV |
| ▸ | S29 | B1 | 0.000 | 6.459 eV |
| ▸ | S30 | B1 | 0.000 | 6.471 eV |
| ▸ | S31 | B2 | 0.000 | 6.507 eV |
| ▸ | S32 | A1 | 0.005 | 6.718 eV |
| ▸ | S33 | A2 | 0.000 | 6.745 eV |
| ▸ | S34 | A1 | 0.001 | 6.758 eV |
| ▸ | S35 | A2 | 0.000 | 6.879 eV |
| ▸ | S36 | B1 | 0.000 | 6.888 eV |
| ▸ | S37 | B2 | 0.025 | 6.928 eV |
| ▸ | S38 | A1 | 0.001 | 6.939 eV |
| ▸ | S39 | A2 | 0.000 | 6.961 eV |
| ▸ | S40 | B2 | 0.002 | 7.067 eV |
| ▸ | S41 | A1 | 0.001 | 7.079 eV |
| ▸ | S42 | B1 | 0.000 | 7.086 eV |
| ▸ | S43 | B1 | 0.000 | 7.106 eV |
| ▸ | S44 | B2 | 0.178 | 7.125 eV |
| ▸ | S45 | A2 | 0.000 | 7.137 eV |
| ▸ | S46 | A2 | 0.000 | 7.236 eV |
| ▸ | S47 | B2 | 0.048 | 7.417 eV |
| ▸ | S48 | A1 | 0.023 | 7.436 eV |
| ▸ | S49 | B1 | 0.001 | 7.439 eV |
| ▸ | S50 | B2 | 0.147 | 7.459 eV |
| ▸ | S51 | A1 | 0.007 | 7.468 eV |
| ▸ | S52 | A2 | 0.000 | 7.502 eV |
| ▸ | S53 | A1 | 0.009 | 7.546 eV |
| ▸ | S54 | A2 | 0.000 | 7.556 eV |
| ▸ | S55 | B2 | 0.000 | 7.593 eV |
| ▸ | S56 | B1 | 0.001 | 7.629 eV |
| ▸ | S57 | A2 | 0.000 | 7.637 eV |
| ▸ | S58 | B1 | 0.000 | 7.649 eV |
| ▸ | S59 | B2 | 0.103 | 7.667 eV |
| ▸ | S60 | A1 | 0.124 | 7.670 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -29126.94
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 23:36:25
Added 2026-09-10 20:36:05
Legacy ID None
System
Full Name Heptacyclo[12.10.0.0^{3,12}.0^{5,10}.0^{16,23}.0^{17,19}.0^{20,22}]tetracosa-1,3,5,7,9,11,13,15,17(19),20(22),23-undecaene-18,21-dione
Short Name Pentacene diketone
PubChem CID 140516739
Formula C24H10O2
Mass 330.3 u
Point Group C2v
Orientation zy
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 |
|---|---|---|---|---|---|---|---|
| 1489 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix