Phenanthrene (C14H10) - excitons of #1042

CAM-B3LYP def2-TZVP 28 roots Orbitals Excitons

TRANSITIONS

MOMENTUM SPACE (Ekin = 30 eV)

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EXCITONS / HOLES

▸ S1 A1 0.001 4.301 eV
▸ S2 B1 0.056 4.662 eV
▸ S3 B1 0.145 5.395 eV
▸ S4 A1 0.165 5.489 eV
▸ S5 B1 1.275 5.634 eV
▸ S6 A1 0.094 5.879 eV
▸ S7 A1 0.169 6.296 eV
▸ S8 B1 0.155 6.564 eV
▸ S9 B1 0.734 6.761 eV
▸ S10 A1 0.002 6.821 eV
▸ S11 B1 0.003 7.057 eV
▸ S12 B2 0.000 7.063 eV
▸ S13 B2 0.001 7.162 eV
▸ S14 A2 0.000 7.173 eV
▸ S15 A2 0.000 7.300 eV
▸ S16 B2 0.002 7.340 eV
▸ S17 A2 0.000 7.395 eV
▸ S18 B1 0.334 7.413 eV
▸ S19 B2 0.002 7.448 eV
▸ S20 A1 0.043 7.495 eV
▸ S21 A2 0.000 7.613 eV
▸ S22 A1 0.683 7.694 eV
▸ S23 B2 0.009 7.744 eV
▸ S24 A2 0.000 7.790 eV
▸ S25 B1 0.001 7.832 eV
▸ S26 A2 0.000 7.879 eV
▸ S27 B2 0.000 8.041 eV
▸ S28 B2 0.003 8.073 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -14670.07

Code Orca 6.1.0

Author Peter Puschnig

Date 2025-06-10 16:02:51

Added 2026-08-20 13:57:29

Legacy ID None

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

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
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

Transition Matrix

ABSORPTION SPECTRUM