TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A1 | 0.518 | 3.996 eV |
| ▸ | S2 | B2 | 0.000 | 4.013 eV |
| ▸ | S3 | B1 | 0.054 | 4.173 eV |
| ▸ | S4 | B2 | 0.000 | 4.186 eV |
| ▸ | S5 | A2 | 0.000 | 4.443 eV |
| ▸ | S6 | B2 | 0.000 | 4.553 eV |
| ▸ | S7 | A1 | 0.000 | 4.643 eV |
| ▸ | S8 | A2 | 0.000 | 4.657 eV |
| ▸ | S9 | B1 | 0.013 | 4.917 eV |
| ▸ | S10 | B1 | 0.030 | 5.200 eV |
| ▸ | S11 | B1 | 0.002 | 5.366 eV |
| ▸ | S12 | B2 | 0.001 | 5.610 eV |
| ▸ | S13 | B1 | 0.000 | 5.636 eV |
| ▸ | S14 | A1 | 0.001 | 5.826 eV |
| ▸ | S15 | A2 | 0.000 | 6.060 eV |
| ▸ | S16 | B1 | 0.876 | 6.134 eV |
| ▸ | S17 | B2 | 0.000 | 6.211 eV |
| ▸ | S18 | A2 | 0.000 | 6.277 eV |
| ▸ | S19 | A2 | 0.000 | 6.355 eV |
| ▸ | S20 | A1 | 0.000 | 6.379 eV |
| ▸ | S21 | B2 | 0.000 | 6.402 eV |
| ▸ | S22 | B1 | 0.002 | 6.407 eV |
| ▸ | S23 | A1 | 0.028 | 6.473 eV |
| ▸ | S24 | B2 | 0.000 | 6.563 eV |
| ▸ | S25 | A1 | 0.189 | 6.635 eV |
| ▸ | S26 | A2 | 0.000 | 6.682 eV |
| ▸ | S27 | A1 | 0.028 | 6.763 eV |
| ▸ | S28 | A1 | 0.274 | 6.825 eV |
| ▸ | S29 | B2 | 0.002 | 6.869 eV |
| ▸ | S30 | A2 | 0.000 | 6.897 eV |
| ▸ | S31 | B2 | 0.000 | 6.969 eV |
| ▸ | S32 | B1 | 0.001 | 6.987 eV |
| ▸ | S33 | B1 | 0.001 | 7.002 eV |
| ▸ | S34 | A2 | 0.000 | 7.020 eV |
| ▸ | S35 | A2 | 0.000 | 7.048 eV |
| ▸ | S36 | B2 | 0.003 | 7.083 eV |
| ▸ | S37 | A1 | 0.000 | 7.085 eV |
| ▸ | S38 | A2 | 0.000 | 7.153 eV |
| ▸ | S39 | A1 | 0.080 | 7.208 eV |
| ▸ | S40 | A1 | 0.015 | 7.231 eV |
| ▸ | S41 | A2 | 0.000 | 7.257 eV |
| ▸ | S42 | B2 | 0.000 | 7.302 eV |
| ▸ | S43 | A1 | 2.179 | 7.308 eV |
| ▸ | S44 | B1 | 0.091 | 7.388 eV |
| ▸ | S45 | A1 | 0.063 | 7.456 eV |
| ▸ | S46 | B1 | 0.145 | 7.470 eV |
| ▸ | S47 | A2 | 0.000 | 7.521 eV |
| ▸ | S48 | B1 | 0.016 | 7.523 eV |
| ▸ | S49 | B2 | 0.002 | 7.540 eV |
| ▸ | S50 | A1 | 0.045 | 7.544 eV |
| ▸ | S51 | A2 | 0.000 | 7.581 eV |
| ▸ | S52 | B2 | 0.054 | 7.583 eV |
| ▸ | S53 | B2 | 0.335 | 7.684 eV |
| ▸ | S54 | A1 | 0.299 | 7.703 eV |
| ▸ | S55 | B2 | 0.035 | 7.710 eV |
| ▸ | S56 | B1 | 0.112 | 7.750 eV |
| ▸ | S57 | A1 | 0.016 | 7.785 eV |
| ▸ | S58 | A2 | 0.000 | 7.802 eV |
| ▸ | S59 | A2 | 0.000 | 7.832 eV |
| ▸ | S60 | A1 | 0.275 | 7.862 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -32061.56
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-09-10 00:15:09
Added 2026-09-10 20:29:55
Legacy ID None
System
Full Name 2-Phenylbenzo[lmn]-3,8-phenanthroline-1,3,6,8(2H,7H)-tetrone
Short Name CID1121038
PubChem CID 1121038
Formula C20H10N2O4
Mass 342.3 u
Point Group C2v
Orientation zx
Aliases 6-phenyl-6,13-diazatetracyclo[6.6.2.0^{4,16}.0^{11,15}]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
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 |
|---|---|---|---|---|---|---|---|
| 1466 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix