Quinquephenyl (C30H22) - excitons of #1032

CAM-B3LYP def2-TZVP 60 roots Orbitals Excitons

TRANSITIONS

MOMENTUM SPACE (Ekin = 30 eV)

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EXCITONS / HOLES

▸ S1 B2u 2.663 3.835 eV
▸ S2 B3u 0.000 4.495 eV
▸ S3 B1g 0.000 4.701 eV
▸ S4 Ag 0.000 4.717 eV
▸ S5 B3u 0.004 4.923 eV
▸ S6 B1g 0.000 5.140 eV
▸ S7 B3u 0.018 5.170 eV
▸ S8 Ag 0.000 5.232 eV
▸ S9 B2u 0.123 5.476 eV
▸ S10 B3u 0.000 5.600 eV
▸ S11 B1g 0.000 5.819 eV
▸ S12 B2u 0.001 5.929 eV
▸ S13 B3u 0.004 6.095 eV
▸ S14 Ag 0.000 6.133 eV
▸ S15 B1g 0.000 6.230 eV
▸ S16 B2u 0.224 6.339 eV
▸ S17 B1g 0.000 6.391 eV
▸ S18 B2u 2.574 6.498 eV
▸ S19 B3u 0.005 6.508 eV
▸ S20 B2u 0.006 6.532 eV
▸ S21 Au 0.000 6.594 eV
▸ S22 B3u 0.429 6.615 eV
▸ S23 Ag 0.000 6.621 eV
▸ S24 B1g 0.000 6.678 eV
▸ S25 Ag 0.000 6.725 eV
▸ S26 B1g 0.000 6.760 eV
▸ S27 B3g 0.000 6.781 eV
▸ S28 B3u 0.046 6.824 eV
▸ S29 B2g 0.000 6.853 eV
▸ S30 B1g 0.000 6.905 eV
▸ S31 B1u 0.000 6.936 eV
▸ S32 B3u 0.042 6.957 eV
▸ S33 B2u 0.130 6.961 eV
▸ S34 B1g 0.000 6.977 eV
▸ S35 Ag 0.000 7.048 eV
▸ S36 B3g 0.000 7.132 eV
▸ S37 B3u 0.004 7.160 eV
▸ S38 B2u 0.000 7.165 eV
▸ S39 Au 0.000 7.189 eV
▸ S40 Au 0.000 7.203 eV
▸ S41 Ag 0.000 7.213 eV
▸ S42 B1u 0.002 7.261 eV
▸ S43 Ag 0.000 7.272 eV
▸ S44 Ag 0.000 7.309 eV
▸ S45 B2u 0.051 7.345 eV
▸ S46 B1u 0.002 7.369 eV
▸ S47 B3g 0.000 7.386 eV
▸ S48 B2u 0.025 7.388 eV
▸ S49 Ag 0.000 7.391 eV
▸ S50 B1g 0.000 7.415 eV
▸ S51 B2g 0.000 7.418 eV
▸ S52 Ag 0.000 7.448 eV
▸ S53 B1u 0.000 7.511 eV
▸ S54 B3u 0.356 7.515 eV
▸ S55 B1g 0.000 7.561 eV
▸ S56 B3u 0.066 7.590 eV
▸ S57 B2g 0.000 7.592 eV
▸ S58 B1u 0.002 7.605 eV
▸ S59 B3g 0.000 7.631 eV
▸ S60 B2u 0.129 7.632 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -31454.11

Code Orca 6.1.0

Author Peter Puschnig

Date 2025-06-10 16:02:51

Added 2026-08-20 13:55:11

Legacy ID None

System

Full Name Quinquephenyl

Short Name 5P

Formula C30H22

Mass 382.5 u

Point Group D2h

Orientation yx

Further Reading

Further Reading Quinquephenyl

  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

  2. Momentum-selective orbital hybridization

    X. Yang, M. Jugovac, G. Zamborlini, V. Feyer, G. Koller, P. Puschnig, S. Soubatch, M. G. Ramsey, and F. S. Tautz

    Nature Communications 13, 5148 (2022)

    doi.org/10.1038/s41467-022-32643-z

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
12 B3LYP 6-31G* NWChem 0.0 0.0 5
160 6-31G* NWChem -1.0 0.5 159
743 cc-pVTZ NWChem 0.0 0.0
874 cc-pVTZ Orca 0.0 0.0
1032 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓
94 HSE06 6-31G* NWChem 0.0 0.0 92
135 OT-RSH 6-31G* NWChem 0.0 0.0 133
53 PBE 6-31G* NWChem 0.0 0.0 50
588 PBE0 6-31G* NWChem 0.0 0.0 601
628 6-31G* NWChem 0.0 0.0 642

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ABSORPTION SPECTRUM