Picene (C22H14) - excitons of #1044

CAM-B3LYP def2-TZVP 44 roots q = 0

TRANSITIONS

MOMENTUM SPACE (Ekin = 30 eV)

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EXCITONS / HOLES Orbitals Excitons

▸ S1 A1 0.004 3.957 eV
▸ S2 B1 0.148 4.229 eV
▸ S3 B1 0.003 4.596 eV
▸ S4 A1 0.042 4.824 eV
▸ S5 B1 2.264 4.975 eV
▸ S6 A1 0.086 5.112 eV
▸ S7 A1 0.085 5.340 eV
▸ S8 A1 0.161 5.445 eV
▸ S9 B1 0.604 5.498 eV
▸ S10 B1 0.293 5.695 eV
▸ S11 B1 0.103 5.919 eV
▸ S12 A1 0.028 5.932 eV
▸ S13 B1 0.036 6.129 eV
▸ S14 A1 0.017 6.223 eV
▸ S15 B1 0.643 6.252 eV
▸ S16 B1 0.009 6.386 eV
▸ S17 A1 0.007 6.511 eV
▸ S18 B1 0.032 6.556 eV
▸ S19 B2 0.000 6.756 eV
▸ S20 A1 0.030 6.776 eV
▸ S21 A1 0.004 6.837 eV
▸ S22 A2 0.000 6.874 eV
▸ S23 B2 0.000 6.940 eV
▸ S24 A1 0.044 6.970 eV
▸ S25 B1 0.162 7.071 eV
▸ S26 A1 0.358 7.084 eV
▸ S27 B2 0.005 7.126 eV
▸ S28 A2 0.000 7.143 eV
▸ S29 B1 0.000 7.193 eV
▸ S30 A2 0.000 7.212 eV
▸ S31 A1 0.004 7.219 eV
▸ S32 A2 0.000 7.261 eV
▸ S33 B2 0.001 7.285 eV
▸ S34 A2 0.000 7.309 eV
▸ S35 A1 0.140 7.369 eV
▸ S36 B2 0.000 7.428 eV
▸ S37 B2 0.006 7.461 eV
▸ S38 B1 0.002 7.497 eV
▸ S39 A2 0.000 7.542 eV
▸ S40 A1 0.006 7.549 eV
▸ S41 B2 0.000 7.582 eV
▸ S42 A2 0.000 7.642 eV
▸ S43 B1 0.011 7.684 eV
▸ S44 A2 0.000 7.701 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -23030.21

Code Orca 6.1.0

Author Peter Puschnig

Date 2026-08-20 12:28:45

Added 2026-08-20 13:57:36

Legacy ID None

System

Full Name Picene

Short Name 5phenacene

PubChem CID 9162

Formula C22H14

Mass 278.4 u

Point Group C2v

Orientation xz

Further Reading

Aliases .beta.,.beta.-Binaphthyleneethene
Benzo(a)chrysene
Benzo[a]chrysene
Dibenzo[a,i]phenanthrene
Pycene

Further Reading Picene

  1. Impact of molecular orbital distribution on photoelectron intensity for picene film

    Y. Liu, D. Ikeda, S. Nagamatsu, T. Nishi, N. Ueno, and S. Kera

    J. Electron Spectrosc. Relat. Phenom. 195, 287 (2014)

    doi.org/10.1016/j.elspec.2014.06.003

  2. 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

  3. Insight into the unit cell: Structure of picene thin films on Ag(100) revealed with complementary methods

    T. Huempfner, M. Hafermann, C. Udhardt, F. Otto, R. Forker, and T. Fritz

    The Journal of Chemical Physics 145(17), 174706 (2016)

    doi.org/10.1063/1.4966200

  4. Photoemission Tomography of a One-Dimensional Row Structure of a Flat-Lying Picene Multilayer on Ag(110)

    M. Iwasawa, S. Kobayashi, M. Sasaki, Y. Hasegawa, H. Ishii, F. Matsui, S. Kera, and Y. Yamada

    The Journal of Physical Chemistry Letters, 1512 (2022)

    doi.org/10.1021/acs.jpclett.1c03821

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
26 B3LYP 6-31G* NWChem 0.0 0.0 19
174 6-31G* NWChem -1.0 0.5 173
748 cc-pVTZ NWChem 0.0 0.0
981 cc-pVTZ Orca 0.0 0.0
1044 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓
108 HSE06 6-31G* NWChem 0.0 0.0 106
146 OT-RSH 6-31G* NWChem 0.0 0.0 144
67 PBE 6-31G* NWChem 0.0 0.0 64
599 PBE0 6-31G* NWChem 0.0 0.0 612
639 6-31G* NWChem 0.0 0.0 653

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ABSORPTION SPECTRUM