TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A' | 0.118 | 2.584 eV |
| ▸ | S2 | A' | 0.002 | 3.545 eV |
| ▸ | S3 | A' | 0.004 | 3.844 eV |
| ▸ | S4 | A' | 0.024 | 3.994 eV |
| ▸ | S5 | A" | 0.001 | 4.123 eV |
| ▸ | S6 | A' | 0.120 | 4.820 eV |
| ▸ | S7 | A' | 3.218 | 4.909 eV |
| ▸ | S8 | A' | 1.712 | 4.991 eV |
| ▸ | S9 | A' | 0.168 | 5.024 eV |
| ▸ | S10 | A' | 0.000 | 5.438 eV |
| ▸ | S11 | A' | 0.010 | 5.491 eV |
| ▸ | S12 | A' | 0.001 | 5.777 eV |
| ▸ | S13 | A' | 0.015 | 5.819 eV |
| ▸ | S14 | A" | 0.000 | 5.942 eV |
| ▸ | S15 | A" | 0.003 | 5.962 eV |
| ▸ | S16 | A' | 0.056 | 6.030 eV |
| ▸ | S17 | A' | 0.014 | 6.111 eV |
| ▸ | S18 | A" | 0.000 | 6.129 eV |
| ▸ | S19 | A" | 0.000 | 6.160 eV |
| ▸ | S20 | A' | 0.003 | 6.169 eV |
| ▸ | S21 | A" | 0.000 | 6.265 eV |
| ▸ | S22 | A' | 0.008 | 6.399 eV |
| ▸ | S23 | A" | 0.000 | 6.477 eV |
| ▸ | S24 | A" | 0.000 | 6.487 eV |
| ▸ | S25 | A' | 0.353 | 6.509 eV |
| ▸ | S26 | A" | 0.000 | 6.607 eV |
| ▸ | S27 | A" | 0.000 | 6.655 eV |
| ▸ | S28 | A' | 0.001 | 6.703 eV |
| ▸ | S29 | A" | 0.000 | 6.831 eV |
| ▸ | S30 | A' | 0.006 | 6.853 eV |
| ▸ | S31 | A" | 0.000 | 6.926 eV |
| ▸ | S32 | A' | 0.001 | 6.941 eV |
| ▸ | S33 | A' | 0.017 | 7.019 eV |
| ▸ | S34 | A' | 0.005 | 7.129 eV |
| ▸ | S35 | A' | 0.011 | 7.166 eV |
| ▸ | S36 | A" | 0.000 | 7.231 eV |
| ▸ | S37 | A" | 0.000 | 7.255 eV |
| ▸ | S38 | A' | 0.011 | 7.260 eV |
| ▸ | S39 | A' | 0.023 | 7.352 eV |
| ▸ | S40 | A" | 0.000 | 7.363 eV |
| ▸ | S41 | A' | 0.000 | 7.416 eV |
| ▸ | S42 | A" | 0.000 | 7.425 eV |
| ▸ | S43 | A" | 0.001 | 7.487 eV |
| ▸ | S44 | A' | 0.005 | 7.542 eV |
| ▸ | S45 | A' | 0.014 | 7.605 eV |
| ▸ | S46 | A" | 0.000 | 7.647 eV |
| ▸ | S47 | A" | 0.000 | 7.719 eV |
| ▸ | S48 | A' | 0.066 | 7.725 eV |
| ▸ | S49 | A" | 0.000 | 7.776 eV |
| ▸ | S50 | A" | 0.000 | 7.823 eV |
| ▸ | S51 | A' | 0.199 | 7.835 eV |
| ▸ | S52 | A' | 0.003 | 7.895 eV |
| ▸ | S53 | A" | 0.008 | 7.938 eV |
| ▸ | S54 | A" | 0.002 | 7.945 eV |
| ▸ | S55 | A" | 0.001 | 8.012 eV |
| ▸ | S56 | A' | 0.073 | 8.017 eV |
| ▸ | S57 | A' | 0.001 | 8.031 eV |
| ▸ | S58 | A' | 0.052 | 8.079 eV |
| ▸ | S59 | A" | 0.001 | 8.085 eV |
| ▸ | S60 | A" | 0.001 | 8.104 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -23465.55
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 15:54:02
Added 2026-09-10 20:55:04
Legacy ID None
System
Full Name Anthra[2,3-g]isoquinoline
Short Name anthra[2,3-g]isoquinoline
PubChem CID 13287589
Formula C21H13N
Mass 279.3 u
Point Group Cs
Orientation xy
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 |
|---|---|---|---|---|---|---|---|
| 1560 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix