TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | A1 | 0.935 | 4.015 eV |
| ▸ | S2 | A2 | 0.000 | 4.097 eV |
| ▸ | S3 | B2 | 0.016 | 4.559 eV |
| ▸ | S4 | B1 | 0.000 | 4.619 eV |
| ▸ | S5 | B2 | 0.000 | 4.944 eV |
| ▸ | S6 | A1 | 0.043 | 5.500 eV |
| ▸ | S7 | B2 | 0.006 | 5.569 eV |
| ▸ | S8 | B1 | 0.001 | 5.781 eV |
| ▸ | S9 | A1 | 0.087 | 5.835 eV |
| ▸ | S10 | B2 | 0.146 | 6.009 eV |
| ▸ | S11 | A2 | 0.000 | 6.680 eV |
| ▸ | S12 | A1 | 0.007 | 6.697 eV |
| ▸ | S13 | B1 | 0.001 | 6.716 eV |
| ▸ | S14 | B2 | 0.001 | 6.758 eV |
| ▸ | S15 | A2 | 0.000 | 6.825 eV |
| ▸ | S16 | A1 | 1.339 | 6.856 eV |
| ▸ | S17 | B2 | 0.067 | 6.938 eV |
| ▸ | S18 | B2 | 0.030 | 7.175 eV |
| ▸ | S19 | A1 | 0.012 | 7.308 eV |
| ▸ | S20 | B2 | 0.149 | 7.321 eV |
| ▸ | S21 | A1 | 0.035 | 7.419 eV |
| ▸ | S22 | A2 | 0.000 | 7.488 eV |
| ▸ | S23 | B1 | 0.001 | 7.496 eV |
| ▸ | S24 | B1 | 0.000 | 7.570 eV |
| ▸ | S25 | B1 | 0.000 | 7.627 eV |
| ▸ | S26 | A2 | 0.000 | 7.686 eV |
| ▸ | S27 | A2 | 0.000 | 7.731 eV |
| ▸ | S28 | A1 | 0.164 | 7.742 eV |
| ▸ | S29 | B1 | 0.000 | 7.783 eV |
| ▸ | S30 | A2 | 0.000 | 7.815 eV |
| ▸ | S31 | A1 | 0.194 | 7.817 eV |
| ▸ | S32 | A2 | 0.000 | 7.842 eV |
| ▸ | S33 | B2 | 0.346 | 7.900 eV |
| ▸ | S34 | A1 | 0.006 | 7.944 eV |
| ▸ | S35 | B1 | 0.000 | 7.979 eV |
| ▸ | S36 | B1 | 0.002 | 8.035 eV |
| ▸ | S37 | A1 | 0.001 | 8.121 eV |
| ▸ | S38 | B1 | 0.012 | 8.128 eV |
| ▸ | S39 | A2 | 0.000 | 8.182 eV |
| ▸ | S40 | B1 | 0.002 | 8.272 eV |
| ▸ | S41 | A2 | 0.000 | 8.348 eV |
| ▸ | S42 | B1 | 0.003 | 8.425 eV |
| ▸ | S43 | A2 | 0.000 | 8.528 eV |
| ▸ | S44 | A2 | 0.000 | 8.565 eV |
| ▸ | S45 | B2 | 0.051 | 8.612 eV |
| ▸ | S46 | B1 | 0.009 | 8.630 eV |
| ▸ | S47 | B2 | 0.005 | 8.648 eV |
| ▸ | S48 | B1 | 0.005 | 8.743 eV |
| ▸ | S49 | A2 | 0.000 | 8.848 eV |
| ▸ | S50 | B1 | 0.010 | 8.893 eV |
| ▸ | S51 | B1 | 0.003 | 8.920 eV |
| ▸ | S52 | B2 | 0.004 | 8.928 eV |
| ▸ | S53 | A1 | 0.004 | 8.931 eV |
| ▸ | S54 | A1 | 0.121 | 9.030 eV |
| ▸ | S55 | B2 | 0.747 | 9.047 eV |
| ▸ | S56 | B1 | 0.000 | 9.049 eV |
| ▸ | S57 | A2 | 0.000 | 9.064 eV |
| ▸ | S58 | A2 | 0.000 | 9.108 eV |
| ▸ | S59 | A2 | 0.000 | 9.172 eV |
| ▸ | S60 | A2 | 0.000 | 9.266 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -19666.85
Code Orca 6.1.1
Author Dominik Brandstetter
Date 2026-08-28 12:03:39
Added 2026-08-28 17:44:46
Legacy ID None
System
Full Name 4-Amino-4'-nitrobiphenyl
Short Name ANBP
PubChem CID 14593
Formula C12H10N2O2
Mass 214.2 u
Point Group C2v
Orientation yz
Aliases
(4'-NITROBIPHENYL-4-YL)AMINE
4'-NITRO(1,1'-BIPHENYL)-4-AMINE
4'-Nitro-4-biphenylamine
4'-Nitro-[1,1'-biphenyl]-4-amine
4'-Nitro[1,1'-biphenyl]-4-amine
4'-nitrobiphenyl-4-amine
4-BIPHENYLAMINE, 4'-NITRO-
4-nitro-4'-aminobiphenyl
Benzenamine, 4-(4-nitrophenyl)-
biphenyl, 4-amino-4'-nitro-
Geometry
Light
Momentum Space
k-Path
Detector
Real Space
Spectrum
Units
Atoms
Visibility
Orbital
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Scene
Composition
Hole Position
| ID | XC Functional | Basis Set | Code | Charge | Spin | Casida | Legacy |
|---|---|---|---|---|---|---|---|
| 463 | B3LYP | 6-31G* | NWChem | 0.0 | 0.0 | 474 | |
| 1078 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ | |
| 464 | PBE | 6-31G* | NWChem | 0.0 | 0.0 | 475 |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix