Biphenyl (C12H10) - #978

B3LYP cc-pVTZ q = 0 2S+1 = 1

REAL SPACE

MOMENTUM SPACE (Ekin = 30 eV)

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—

ORBITALS

LUMO+3 B3g 0 0.782 eV
LUMO+2 Au 0 0.074 eV
LUMO+1 B2g 0 -0.571 eV
LUMO ● B1u 0 -1.173 eV
HOMO ● B3g 2 -6.115 eV
HOMO-1 Au 2 -6.899 eV
HOMO-2 B2g 2 -7.067 eV
HOMO-3 B1u 2 -7.841 eV
HOMO-4 B1g 2 -8.956 eV
HOMO-5 Ag 2 -9.316 eV

Calculation

XC Functional B3LYP

Basis Set cc-pVTZ

Charge 0.0

Spin 0.0

Total Energy [eV] -12603.26

Code Orca 6.1.1

Author Peter Puschnig

Date 2025-11-21 09:33:24

Added 2026-08-17 18:39:13

Legacy ID None

System

Full Name Biphenyl

Short Name 2P

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
Energy Axis
Peak Scaling

Units

Energy Unit

Atoms

Visibility

Orbital

Intensity Scale
Lobe Colours
Density

Scene

Hemisphere
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

ENERGY SPECTRUM