TRANSITIONS
MOMENTUM SPACE REAL SPACE (Ekin = 30 eV)
EXCITONS / HOLES Orbitals Excitons
| ▸ | S1 | B2u | 1.347 | 4.401 eV |
| ▸ | S2 | B3u | 0.001 | 4.675 eV |
| ▸ | S3 | B1g | 0.000 | 5.073 eV |
| ▸ | S4 | B3u | 0.010 | 5.220 eV |
| ▸ | S5 | Ag | 0.000 | 5.694 eV |
| ▸ | S6 | B3u | 0.003 | 5.843 eV |
| ▸ | S7 | Ag | 0.000 | 6.034 eV |
| ▸ | S8 | B1g | 0.000 | 6.268 eV |
| ▸ | S9 | B2u | 0.001 | 6.519 eV |
| ▸ | S10 | B2u | 1.709 | 6.598 eV |
| ▸ | S11 | B3u | 0.385 | 6.758 eV |
| ▸ | S12 | B1g | 0.000 | 6.777 eV |
| ▸ | S13 | Au | 0.000 | 6.795 eV |
| ▸ | S14 | B3g | 0.000 | 6.972 eV |
| ▸ | S15 | Ag | 0.000 | 7.005 eV |
| ▸ | S16 | B2u | 0.000 | 7.086 eV |
| ▸ | S17 | B3u | 0.002 | 7.153 eV |
| ▸ | S18 | B1g | 0.000 | 7.200 eV |
| ▸ | S19 | B1u | 0.001 | 7.234 eV |
| ▸ | S20 | B1g | 0.000 | 7.326 eV |
| ▸ | S21 | B1u | 0.002 | 7.357 eV |
| ▸ | S22 | B2g | 0.000 | 7.370 eV |
| ▸ | S23 | B2u | 0.006 | 7.374 eV |
| ▸ | S24 | Ag | 0.000 | 7.396 eV |
| ▸ | S25 | Au | 0.000 | 7.423 eV |
| ▸ | S26 | Ag | 0.000 | 7.504 eV |
| ▸ | S27 | B1u | 0.000 | 7.589 eV |
| ▸ | S28 | B3g | 0.000 | 7.635 eV |
| ▸ | S29 | B3g | 0.000 | 7.663 eV |
| ▸ | S30 | B2u | 0.305 | 7.703 eV |
| ▸ | S31 | B2g | 0.000 | 7.754 eV |
| ▸ | S32 | B2u | 0.257 | 7.830 eV |
| ▸ | S33 | Au | 0.000 | 7.840 eV |
| ▸ | S34 | B3g | 0.000 | 7.870 eV |
| ▸ | S35 | Au | 0.000 | 7.890 eV |
| ▸ | S36 | B3u | 0.733 | 7.938 eV |
Calculation
XC Functional CAM-B3LYP
Basis Set def2-TZVP
Charge 0.0
Spin 0.0
Total Energy [eV] -18882.08
Code Orca 6.1.0
Author Peter Puschnig
Date 2026-08-20 10:26:05
Added 2026-08-20 13:24:56
Legacy ID None
System
Full Name Terphenyl
Short Name 3P
PubChem CID 7115
Formula C18H14
Mass 230.3 u
Point Group D2h
Orientation yx
Further Reading
Aliases
1,1'-Biphenyl, 4-phenyl-
1,1':4',1"-Terphenyl
1,1':4',1''-TERPHENYL
4-phenyl-1,1'-biphenyl
4-Phenylbiphenyl
Biphenyl, 4-phenyl-
p-Diphenylbenzene
p-Terphenyl
para-terphenyl
triphenyl-
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 |
|---|---|---|---|---|---|---|---|
| 10 | B3LYP | 6-31G* | NWChem | 0.0 | 0.0 | 3 | |
| 158 | 6-31G* | NWChem | -1.0 | 0.5 | 157 | ||
| 741 | cc-pVTZ | NWChem | 0.0 | 0.0 | |||
| 872 | cc-pVTZ | Orca | 0.0 | 0.0 | |||
| 1030 | CAM-B3LYP | def2-TZVP | Orca | 0.0 | 0.0 | ✓ | |
| 92 | HSE06 | 6-31G* | NWChem | 0.0 | 0.0 | 90 | |
| 133 | OT-RSH | 6-31G* | NWChem | 0.0 | 0.0 | 131 | |
| 51 | PBE | 6-31G* | NWChem | 0.0 | 0.0 | 48 | |
| 586 | PBE0 | 6-31G* | NWChem | 0.0 | 0.0 | 599 | |
| 626 | 6-31G* | NWChem | 0.0 | 0.0 | 640 |
Input File
Output File
Coefficients
Serving Binaries
Transition Matrix