Phenanthrene (C14H10) - #172

B3LYP 6-31G* q = -1 2S+1 = 2

REAL SPACE

MOMENTUM SPACE (Ekin = 30 eV)

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ORBITALS

LUMO+3 A1 0 6.310 eV
LUMO+2 A2 0 5.322 eV
LUMO+1 B2 0 4.468 eV
LUMO ● B2 0 3.508 eV
HOMO ● A2 1 2.318 eV
HOMO-1 B2 1 -1.409 eV
HOMO-2 A2 1 -1.756 eV
HOMO-3 A2 1 -2.772 eV
HOMO-4 B2 1 -3.349 eV
HOMO-5 B2 1 -4.074 eV

Calculation

XC Functional B3LYP

Basis Set 6-31G*

Charge -1.0

Spin 0.5

Total Energy [eV] -14680.62

Code NWChem 7.2.0

Author Peter Puschnig

Date 2026-07-22 08:46:28

Added 2026-07-23 15:44:47

Legacy ID 171

System

Full Name Phenanthrene

Short Name 3phenacene

Formula C14H10

Mass 178.2 u

Point Group C2v

Orientation xz

Further Reading

Further Reading Phenanthrene

  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
24 B3LYP 6-31G* NWChem 0.0 0.0 17
172 6-31G* NWChem -1.0 0.5 171
746 cc-pVTZ NWChem 0.0 0.0
979 cc-pVTZ Orca 0.0 0.0
1042 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓
106 HSE06 6-31G* NWChem 0.0 0.0 104
144 OT-RSH 6-31G* NWChem 0.0 0.0 142
65 PBE 6-31G* NWChem 0.0 0.0 62
597 PBE0 6-31G* NWChem 0.0 0.0 610
637 6-31G* NWChem 0.0 0.0 651

Input File

Output File

Coefficients

Serving Binaries

ENERGY SPECTRUM