Biphenyl (C12H10) - excitons of #1027

CAM-B3LYP def2-TZVP 20 roots q = 0

TRANSITIONS

MOMENTUM SPACE (Ekin = 30 eV)

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EXCITONS / HOLES Orbitals Excitons

▸ S1 B1g 0.000 4.953 eV
▸ S2 B2u 0.625 5.052 eV
▸ S3 B3u 0.005 5.308 eV
▸ S4 B1g 0.000 6.214 eV
▸ S5 Ag 0.000 6.503 eV
▸ S6 B2u 1.250 6.785 eV
▸ S7 B3u 0.377 6.963 eV
▸ S8 Ag 0.000 6.975 eV
▸ S9 Au 0.000 7.119 eV
▸ S10 B3g 0.000 7.219 eV
▸ S11 Ag 0.000 7.397 eV
▸ S12 B3u 0.087 7.488 eV
▸ S13 B1u 0.002 7.505 eV
▸ S14 B1u 0.005 7.612 eV
▸ S15 B2u 0.190 7.630 eV
▸ S16 Au 0.000 7.707 eV
▸ S17 B3g 0.000 7.727 eV
▸ S18 B1g 0.000 7.865 eV
▸ S19 B2g 0.000 7.873 eV
▸ S20 B2g 0.000 7.909 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -12596.25

Code Orca 6.1.1

Author Peter Puschnig

Date 2026-08-19 07:56:15

Added 2026-08-19 08:27:55

Legacy ID None

System

Full Name Biphenyl

Short Name 2P

PubChem CID 7095

Formula C12H10

Mass 154.2 u

Point Group D2h

Orientation yx

Further Reading

Further Reading Biphenyl

  1. Simulation of angle-resolved photoemission spectra by approximating the final state by a plane wave: from graphene to polycyclic aromatic hydrocarbon molecules

    P. Puschnig and D. Lüftner

    J. Elec. Spec. Rel. Phen. 200, 193 (2015)

    doi.org/10.1016/j.elspec.2015.06.003

Geometry

Substrate

Light

Energy Mode
Polarization
Handedness

Momentum Space

k-Path

Detector

Real Space

Spectrum

Broadening

Units

Energy Unit

Atoms

Visibility

Orbital

Intensity Scale
Lobe Colours
Density

Scene

Hemisphere

Composition

Hole Position

ID XC Functional Basis Set Code Charge Spin Casida Legacy
9 B3LYP 6-31G* NWChem 0.0 0.0 2
157 6-31G* NWChem -1.0 0.5 156
740 cc-pVTZ NWChem 0.0 0.0
978 cc-pVTZ Orca 0.0 0.0
1027 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓
91 HSE06 6-31G* NWChem 0.0 0.0 89
132 OT-RSH 6-31G* NWChem 0.0 0.0 130
50 PBE 6-31G* NWChem 0.0 0.0 47
210 6-31G* NWChem 0.0 0.0 210
585 PBE0 6-31G* NWChem 0.0 0.0 598
625 6-31G* NWChem 0.0 0.0 639

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ABSORPTION SPECTRUM