TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A1 | 3.333 | 3.584 eV |
| ▸ | S2 | A2 | 0.000 | 4.086 eV |
| ▸ | S3 | A1 | 0.020 | 4.143 eV |
| ▸ | S4 | B2 | 0.005 | 4.409 eV |
| ▸ | S5 | A1 | 0.323 | 4.459 eV |
| ▸ | S6 | B2 | 0.002 | 4.546 eV |
| ▸ | S7 | B1 | 0.000 | 4.596 eV |
| ▸ | S8 | B2 | 0.008 | 4.704 eV |
| ▸ | S9 | A1 | 0.060 | 4.755 eV |
| ▸ | S10 | B2 | 0.000 | 4.860 eV |
| ▸ | S11 | B2 | 0.030 | 4.985 eV |
| ▸ | S12 | B2 | 0.008 | 5.092 eV |
| ▸ | S13 | A1 | 0.000 | 5.175 eV |
| ▸ | S14 | A1 | 0.085 | 5.224 eV |
| ▸ | S15 | A1 | 0.006 | 5.337 eV |
| ▸ | S16 | B2 | 0.000 | 5.434 eV |
| ▸ | S17 | B2 | 0.000 | 5.589 eV |
| ▸ | S18 | B1 | 0.001 | 5.616 eV |
| ▸ | S19 | B2 | 0.004 | 5.793 eV |
| ▸ | S20 | A1 | 0.047 | 5.808 eV |
| ▸ | S21 | A1 | 0.037 | 5.871 eV |
| ▸ | S22 | B2 | 0.000 | 5.878 eV |
| ▸ | S23 | A1 | 0.003 | 5.990 eV |
| ▸ | S24 | B2 | 0.000 | 6.023 eV |
| ▸ | S25 | B2 | 0.000 | 6.076 eV |
| ▸ | S26 | A1 | 0.001 | 6.095 eV |
| ▸ | S27 | B2 | 0.013 | 6.210 eV |
| ▸ | S28 | B2 | 0.008 | 6.235 eV |
| ▸ | S29 | B2 | 0.125 | 6.287 eV |
| ▸ | S30 | B2 | 0.042 | 6.328 eV |
| ▸ | S31 | A1 | 0.006 | 6.332 eV |
| ▸ | S32 | B2 | 0.016 | 6.347 eV |
| ▸ | S33 | A1 | 0.108 | 6.388 eV |
| ▸ | S34 | A1 | 2.872 | 6.451 eV |
| ▸ | S35 | B2 | 0.006 | 6.471 eV |
| ▸ | S36 | B1 | 0.001 | 6.486 eV |
| ▸ | S37 | B2 | 0.033 | 6.505 eV |
| ▸ | S38 | A2 | 0.000 | 6.511 eV |
| ▸ | S39 | A2 | 0.000 | 6.531 eV |
| ▸ | S40 | B2 | 0.000 | 6.570 eV |
| ▸ | S41 | B2 | 0.025 | 6.639 eV |
| ▸ | S42 | A1 | 0.001 | 6.662 eV |
| ▸ | S43 | B2 | 0.118 | 6.699 eV |
| ▸ | S44 | A1 | 0.000 | 6.713 eV |
| ▸ | S45 | A2 | 0.000 | 6.721 eV |
| ▸ | S46 | B2 | 0.086 | 6.725 eV |
| ▸ | S47 | B1 | 0.000 | 6.750 eV |
| ▸ | S48 | A1 | 0.018 | 6.756 eV |
| ▸ | S49 | B2 | 0.003 | 6.827 eV |
| ▸ | S50 | A1 | 0.137 | 6.848 eV |
| ▸ | S51 | B2 | 0.043 | 6.853 eV |
| ▸ | S52 | A1 | 0.189 | 6.899 eV |
| ▸ | S53 | A1 | 0.012 | 6.908 eV |
| ▸ | S54 | B1 | 0.000 | 6.918 eV |
| ▸ | S55 | B2 | 0.003 | 6.928 eV |
| ▸ | S56 | B2 | 0.012 | 6.954 eV |
| ▸ | S57 | A1 | 0.007 | 6.965 eV |
| ▸ | S58 | A2 | 0.000 | 6.975 eV |
| ▸ | S59 | B2 | 0.033 | 7.027 eV |
| ▸ | S60 | A2 | 0.000 | 7.058 eV |
| ▸ | S61 | B2 | 0.107 | 7.083 eV |
| ▸ | S62 | A1 | 0.003 | 7.084 eV |
| ▸ | S63 | B1 | 0.000 | 7.136 eV |
| ▸ | S64 | B2 | 0.001 | 7.177 eV |
| ▸ | S65 | A1 | 0.342 | 7.186 eV |
| ▸ | S66 | B1 | 0.001 | 7.191 eV |
| ▸ | S67 | B2 | 0.069 | 7.212 eV |
| ▸ | S68 | A1 | 0.092 | 7.217 eV |
| ▸ | S69 | A1 | 0.001 | 7.247 eV |
| ▸ | S70 | A2 | 0.000 | 7.255 eV |
| ▸ | S71 | A2 | 0.000 | 7.274 eV |
| ▸ | S72 | A1 | 0.007 | 7.288 eV |
| ▸ | S73 | B2 | 0.075 | 7.335 eV |
| ▸ | S74 | B1 | 0.000 | 7.342 eV |
| ▸ | S75 | A1 | 0.000 | 7.352 eV |
| ▸ | S76 | B2 | 0.003 | 7.382 eV |
| ▸ | S77 | A1 | 0.004 | 7.382 eV |
| ▸ | S78 | B1 | 0.001 | 7.418 eV |
| ▸ | S79 | B2 | 0.017 | 7.419 eV |
| ▸ | S80 | A2 | 0.000 | 7.419 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -44812.12
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-08-28 12:08:36
Added 2026-08-28 17:45:04
Legacy ID None
System
Full Name 4-Amino-4'-nitrohexaphenyl
Short Name ANHP
Formula C36H26N2O2
Mass 518.6 u
Point Group C2v
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 |
|---|---|---|---|---|---|---|---|
| 1079 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix