Hexacene (C26H16) - excitons of #1061

CAM-B3LYP def2-TZVP 52 roots Orbitals Excitons

TRANSITIONS

MOMENTUM SPACE (Ekin = 30 eV)

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EXCITONS / HOLES

▸ S1 B3u 0.119 2.115 eV
▸ S2 B1g 0.000 3.192 eV
▸ S3 B2u 0.010 3.281 eV
▸ S4 B1g 0.000 3.366 eV
▸ S5 B3u 0.025 4.215 eV
▸ S6 Ag 0.000 4.355 eV
▸ S7 B3u 0.013 4.359 eV
▸ S8 B2u 6.456 4.508 eV
▸ S9 B1g 0.000 4.967 eV
▸ S10 B1g 0.000 5.108 eV
▸ S11 B3u 0.071 5.137 eV
▸ S12 B1g 0.000 5.224 eV
▸ S13 B3u 0.000 5.267 eV
▸ S14 B2u 0.000 5.462 eV
▸ S15 Ag 0.000 5.519 eV
▸ S16 Ag 0.000 5.698 eV
▸ S17 B3g 0.000 5.718 eV
▸ S18 B3u 0.002 5.757 eV
▸ S19 B3g 0.000 5.786 eV
▸ S20 B1u 0.000 5.989 eV
▸ S21 B1g 0.000 6.008 eV
▸ S22 B2g 0.000 6.073 eV
▸ S23 B1g 0.000 6.168 eV
▸ S24 B1u 0.000 6.175 eV
▸ S25 Au 0.000 6.199 eV
▸ S26 B3u 0.253 6.216 eV
▸ S27 B1g 0.000 6.236 eV
▸ S28 B2g 0.000 6.284 eV
▸ S29 Ag 0.000 6.335 eV
▸ S30 B3g 0.000 6.354 eV
▸ S31 Au 0.000 6.385 eV
▸ S32 Ag 0.000 6.422 eV
▸ S33 B2u 0.000 6.437 eV
▸ S34 B3u 0.064 6.563 eV
▸ S35 Au 0.000 6.627 eV
▸ S36 B2g 0.000 6.642 eV
▸ S37 B3g 0.000 6.670 eV
▸ S38 B2u 0.015 6.842 eV
▸ S39 B1u 0.000 6.864 eV
▸ S40 B3u 0.001 6.901 eV
▸ S41 B2u 0.028 6.906 eV
▸ S42 B1g 0.000 6.939 eV
▸ S43 B3u 0.032 6.964 eV
▸ S44 B2u 0.002 7.006 eV
▸ S45 Au 0.000 7.065 eV
▸ S46 B1g 0.000 7.080 eV
▸ S47 B2u 0.337 7.135 eV
▸ S48 Ag 0.000 7.149 eV
▸ S49 Au 0.000 7.169 eV
▸ S50 B1u 0.001 7.226 eV
▸ S51 Ag 0.000 7.241 eV
▸ S52 B2g 0.000 7.365 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -27209.19

Code Orca 6.1.0

Author Peter Puschnig

Date 2025-06-10 16:02:51

Added 2026-08-21 07:45:34

Legacy ID None

System

Full Name Hexacene

Short Name 6A

Formula C26H16

Mass 328.4 u

Point Group D2h

Orientation yx

Further Reading

Further Reading Hexacene

  1. Hexacene on Cu(110) and Ag(110): Influence of the Substrate on Molecular Orientation and Interfacial Charge Transfer

    M. S. Sättele, A. Windischbacher, K. Greulich, L. Egger, A. Haags, H. Kirschner, R. Ovsyannikov, E. Giangrisostomi, A. Gottwald, M. Richter, S. Soubatch, F. S. Tautz, M. G. Ramsey, P. Puschnig, G. Koller, H. F. Bettinger, T. Chassé, and H. Peisert

    J. Phys. Chem. C 126, 5036 (2022)

    doi.org/10.1021/acs.jpcc.2c00081

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
19 B3LYP 6-31G* NWChem 0.0 0.0 12
167 6-31G* NWChem -1.0 0.5 166
508 6-31G* NWChem 0.0 1.0 519
734 cc-pVTZ NWChem 0.0 0.0
865 cc-pVTZ Orca 0.0 0.0
1061 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓
101 HSE06 6-31G* NWChem 0.0 0.0 99
142 OT-RSH 6-31G* NWChem 0.0 0.0 140
60 PBE 6-31G* NWChem 0.0 0.0 57
595 PBE0 6-31G* NWChem 0.0 0.0 608
635 6-31G* NWChem 0.0 0.0 649

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ABSORPTION SPECTRUM