6-Phenacene (C26H16) - excitons of #1045

CAM-B3LYP def2-TZVP 52 roots Orbitals Excitons

TRANSITIONS

MOMENTUM SPACE (Ekin = 30 eV)

—
—

EXCITONS / HOLES

▸ S1 Bu 0.007 3.883 eV
▸ S2 Bu 0.217 4.116 eV
▸ S3 Ag 0.000 4.384 eV
▸ S4 Ag 0.000 4.630 eV
▸ S5 Bu 2.845 4.814 eV
▸ S6 Bu 0.335 4.966 eV
▸ S7 Ag 0.000 4.971 eV
▸ S8 Bu 0.311 5.135 eV
▸ S9 Bu 0.592 5.304 eV
▸ S10 Ag 0.000 5.419 eV
▸ S11 Bu 0.245 5.541 eV
▸ S12 Ag 0.000 5.675 eV
▸ S13 Ag 0.000 5.751 eV
▸ S14 Ag 0.000 5.864 eV
▸ S15 Bu 0.033 5.951 eV
▸ S16 Ag 0.000 6.001 eV
▸ S17 Bu 0.615 6.079 eV
▸ S18 Ag 0.000 6.132 eV
▸ S19 Ag 0.000 6.270 eV
▸ S20 Bu 0.017 6.281 eV
▸ S21 Ag 0.000 6.472 eV
▸ S22 Bu 0.021 6.566 eV
▸ S23 Ag 0.000 6.594 eV
▸ S24 Bu 0.107 6.597 eV
▸ S25 Bg 0.000 6.664 eV
▸ S26 Bu 0.333 6.728 eV
▸ S27 Ag 0.000 6.760 eV
▸ S28 Bu 0.053 6.847 eV
▸ S29 Bg 0.000 6.866 eV
▸ S30 Bg 0.000 6.888 eV
▸ S31 Au 0.000 6.957 eV
▸ S32 Ag 0.000 7.037 eV
▸ S33 Au 0.006 7.072 eV
▸ S34 Bg 0.000 7.115 eV
▸ S35 Bu 0.002 7.154 eV
▸ S36 Ag 0.000 7.164 eV
▸ S37 Bg 0.000 7.174 eV
▸ S38 Au 0.001 7.204 eV
▸ S39 Bu 0.252 7.215 eV
▸ S40 Ag 0.000 7.271 eV
▸ S41 Au 0.000 7.308 eV
▸ S42 Bu 0.434 7.362 eV
▸ S43 Au 0.001 7.367 eV
▸ S44 Au 0.003 7.374 eV
▸ S45 Ag 0.000 7.377 eV
▸ S46 Bg 0.000 7.390 eV
▸ S47 Bg 0.000 7.407 eV
▸ S48 Bg 0.000 7.420 eV
▸ S49 Bu 0.004 7.474 eV
▸ S50 Ag 0.000 7.493 eV
▸ S51 Bu 0.138 7.557 eV
▸ S52 Bg 0.000 7.578 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -27210.23

Code Orca 6.1.0

Author Peter Puschnig

Date 2025-06-10 16:02:51

Added 2026-08-20 13:57:47

Legacy ID None

System

Full Name 6-Phenacene

Short Name 6phenacene

Formula C26H16

Mass 328.4 u

Point Group C2h

Orientation yx

Further Reading

Further Reading 6-Phenacene

  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
27 B3LYP 6-31G* NWChem 0.0 0.0 20
175 6-31G* NWChem -1.0 0.5 174
749 cc-pVTZ NWChem 0.0 0.0
877 cc-pVTZ Orca 0.0 0.0
1045 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓
109 HSE06 6-31G* NWChem 0.0 0.0 107
147 OT-RSH 6-31G* NWChem 0.0 0.0 145
68 PBE 6-31G* NWChem 0.0 0.0 65
600 PBE0 6-31G* NWChem 0.0 0.0 613
640 6-31G* NWChem 0.0 0.0 654

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ABSORPTION SPECTRUM