TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | B2 | 0.110 | 2.639 eV |
| ▸ | S2 | A2 | 0.000 | 3.477 eV |
| ▸ | S3 | A1 | 0.000 | 3.573 eV |
| ▸ | S4 | B2 | 0.000 | 3.943 eV |
| ▸ | S5 | B2 | 0.012 | 4.107 eV |
| ▸ | S6 | B1 | 0.007 | 4.786 eV |
| ▸ | S7 | A1 | 0.139 | 4.929 eV |
| ▸ | S8 | A1 | 4.832 | 4.959 eV |
| ▸ | S9 | B2 | 0.017 | 5.048 eV |
| ▸ | S10 | B1 | 0.001 | 5.118 eV |
| ▸ | S11 | B2 | 0.005 | 5.129 eV |
| ▸ | S12 | B2 | 0.000 | 5.498 eV |
| ▸ | S13 | A2 | 0.000 | 5.542 eV |
| ▸ | S14 | B2 | 0.001 | 5.675 eV |
| ▸ | S15 | B2 | 0.000 | 5.882 eV |
| ▸ | S16 | B2 | 0.000 | 5.921 eV |
| ▸ | S17 | B1 | 0.000 | 5.976 eV |
| ▸ | S18 | A1 | 0.168 | 6.091 eV |
| ▸ | S19 | A1 | 0.008 | 6.143 eV |
| ▸ | S20 | A1 | 0.003 | 6.184 eV |
| ▸ | S21 | B1 | 0.000 | 6.262 eV |
| ▸ | S22 | A2 | 0.000 | 6.408 eV |
| ▸ | S23 | B1 | 0.001 | 6.411 eV |
| ▸ | S24 | A2 | 0.000 | 6.419 eV |
| ▸ | S25 | B2 | 0.213 | 6.433 eV |
| ▸ | S26 | B2 | 0.177 | 6.475 eV |
| ▸ | S27 | A2 | 0.000 | 6.593 eV |
| ▸ | S28 | A2 | 0.000 | 6.760 eV |
| ▸ | S29 | A2 | 0.000 | 6.781 eV |
| ▸ | S30 | B1 | 0.000 | 6.811 eV |
| ▸ | S31 | B2 | 0.000 | 6.815 eV |
| ▸ | S32 | A1 | 0.007 | 6.875 eV |
| ▸ | S33 | B1 | 0.003 | 6.917 eV |
| ▸ | S34 | A1 | 0.000 | 7.023 eV |
| ▸ | S35 | B1 | 0.000 | 7.145 eV |
| ▸ | S36 | A2 | 0.000 | 7.151 eV |
| ▸ | S37 | A1 | 0.011 | 7.190 eV |
| ▸ | S38 | B2 | 0.054 | 7.228 eV |
| ▸ | S39 | B2 | 0.020 | 7.311 eV |
| ▸ | S40 | A1 | 0.010 | 7.315 eV |
| ▸ | S41 | A2 | 0.000 | 7.411 eV |
| ▸ | S42 | A1 | 0.000 | 7.441 eV |
| ▸ | S43 | B1 | 0.000 | 7.466 eV |
| ▸ | S44 | A2 | 0.000 | 7.504 eV |
| ▸ | S45 | B2 | 0.006 | 7.506 eV |
| ▸ | S46 | B2 | 0.027 | 7.557 eV |
| ▸ | S47 | B1 | 0.002 | 7.606 eV |
| ▸ | S48 | A2 | 0.000 | 7.644 eV |
| ▸ | S49 | A1 | 0.000 | 7.677 eV |
| ▸ | S50 | A2 | 0.000 | 7.796 eV |
| ▸ | S51 | B2 | 0.029 | 7.830 eV |
| ▸ | S52 | A2 | 0.000 | 7.871 eV |
| ▸ | S53 | B1 | 0.008 | 7.882 eV |
| ▸ | S54 | A1 | 0.230 | 7.893 eV |
| ▸ | S55 | A2 | 0.000 | 7.901 eV |
| ▸ | S56 | B2 | 0.012 | 7.918 eV |
| ▸ | S57 | A1 | 0.002 | 7.945 eV |
| ▸ | S58 | B1 | 0.008 | 8.025 eV |
| ▸ | S59 | B1 | 0.004 | 8.039 eV |
| ▸ | S60 | A1 | 0.010 | 8.071 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -23901.39
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 16:00:30
Added 2026-09-10 20:55:19
Legacy ID None
System
Full Name Anthra[2,3-g]phthalazine
Short Name anthra[2,3-g]phthalazine
PubChem CID 59467649
Formula C20H12N2
Mass 280.3 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 |
|---|---|---|---|---|---|---|---|
| 1561 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix