TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A" | 0.113 | 3.054 eV |
| ▸ | S2 | A' | 0.002 | 3.423 eV |
| ▸ | S3 | A' | 0.001 | 3.764 eV |
| ▸ | S4 | A" | 0.000 | 4.266 eV |
| ▸ | S5 | A" | 0.000 | 4.559 eV |
| ▸ | S6 | A" | 0.000 | 4.783 eV |
| ▸ | S7 | A' | 0.514 | 5.058 eV |
| ▸ | S8 | A' | 4.189 | 5.210 eV |
| ▸ | S9 | A' | 0.010 | 5.256 eV |
| ▸ | S10 | A" | 0.002 | 5.396 eV |
| ▸ | S11 | A" | 0.000 | 5.573 eV |
| ▸ | S12 | A" | 0.006 | 5.698 eV |
| ▸ | S13 | A" | 0.036 | 6.049 eV |
| ▸ | S14 | A" | 0.002 | 6.146 eV |
| ▸ | S15 | A' | 0.029 | 6.176 eV |
| ▸ | S16 | A' | 0.012 | 6.194 eV |
| ▸ | S17 | A' | 0.001 | 6.271 eV |
| ▸ | S18 | A' | 0.001 | 6.357 eV |
| ▸ | S19 | A" | 0.007 | 6.407 eV |
| ▸ | S20 | A" | 0.083 | 6.466 eV |
| ▸ | S21 | A' | 0.003 | 6.528 eV |
| ▸ | S22 | A" | 0.006 | 6.531 eV |
| ▸ | S23 | A' | 0.000 | 6.566 eV |
| ▸ | S24 | A" | 0.000 | 6.577 eV |
| ▸ | S25 | A" | 0.015 | 6.616 eV |
| ▸ | S26 | A' | 0.008 | 6.644 eV |
| ▸ | S27 | A" | 0.002 | 6.747 eV |
| ▸ | S28 | A" | 0.000 | 6.773 eV |
| ▸ | S29 | A' | 0.000 | 6.798 eV |
| ▸ | S30 | A' | 0.000 | 6.834 eV |
| ▸ | S31 | A" | 0.246 | 6.904 eV |
| ▸ | S32 | A' | 0.000 | 6.992 eV |
| ▸ | S33 | A" | 0.009 | 7.089 eV |
| ▸ | S34 | A' | 0.000 | 7.102 eV |
| ▸ | S35 | A" | 0.007 | 7.211 eV |
| ▸ | S36 | A" | 0.030 | 7.243 eV |
| ▸ | S37 | A' | 0.004 | 7.262 eV |
| ▸ | S38 | A" | 0.025 | 7.361 eV |
| ▸ | S39 | A' | 0.002 | 7.374 eV |
| ▸ | S40 | A' | 0.001 | 7.436 eV |
| ▸ | S41 | A" | 0.039 | 7.557 eV |
| ▸ | S42 | A" | 0.003 | 7.567 eV |
| ▸ | S43 | A" | 0.000 | 7.631 eV |
| ▸ | S44 | A' | 0.004 | 7.696 eV |
| ▸ | S45 | A" | 0.001 | 7.706 eV |
| ▸ | S46 | A" | 0.017 | 7.802 eV |
| ▸ | S47 | A' | 0.006 | 7.820 eV |
| ▸ | S48 | A" | 0.002 | 7.827 eV |
| ▸ | S49 | A' | 0.002 | 7.851 eV |
| ▸ | S50 | A' | 0.004 | 7.904 eV |
| ▸ | S51 | A" | 0.008 | 7.944 eV |
| ▸ | S52 | A' | 0.003 | 7.948 eV |
| ▸ | S53 | A" | 0.006 | 8.022 eV |
| ▸ | S54 | A' | 0.002 | 8.022 eV |
| ▸ | S55 | A" | 0.003 | 8.031 eV |
| ▸ | S56 | A" | 0.006 | 8.063 eV |
| ▸ | S57 | A' | 0.007 | 8.100 eV |
| ▸ | S58 | A' | 0.003 | 8.118 eV |
| ▸ | S59 | A" | 0.000 | 8.141 eV |
| ▸ | S60 | A' | 0.125 | 8.141 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -23933.85
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-09 16:39:36
Added 2026-09-10 19:35:17
Legacy ID None
System
Full Name 1,4-Dihydroanthra[2,3-g]phthalazine
Short Name 1,4-dihydroanthra[2,3-g]phthalazine
PubChem CID 91331446
Formula C20H14N2
Mass 282.3 u
Point Group Cs
Orientation yz
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 |
|---|---|---|---|---|---|---|---|
| 1184 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix