2,3-Dimethylpentacene (C24H18) - excitons of #1257

CAM-B3LYP def2-TZVP 60 roots q = 0

TRANSITIONS

MOMENTUM SPACE (Ekin = 30 eV)

—
—

EXCITONS / HOLES Orbitals Excitons

▸ S1 B2 0.112 2.588 eV
▸ S2 A1 0.011 3.524 eV
▸ S3 B2 0.001 3.786 eV
▸ S4 B2 0.000 3.992 eV
▸ S5 A1 0.402 4.784 eV
▸ S6 A1 5.317 4.835 eV
▸ S7 B2 0.011 4.876 eV
▸ S8 B2 0.010 4.963 eV
▸ S9 B2 0.000 5.376 eV
▸ S10 B2 0.000 5.402 eV
▸ S11 B2 0.001 5.757 eV
▸ S12 B2 0.004 5.766 eV
▸ S13 A1 0.026 5.862 eV
▸ S14 B1 0.000 5.962 eV
▸ S15 A1 0.000 5.986 eV
▸ S16 B1 0.000 5.990 eV
▸ S17 A1 0.001 6.139 eV
▸ S18 A2 0.000 6.201 eV
▸ S19 B1 0.000 6.294 eV
▸ S20 A2 0.000 6.296 eV
▸ S21 A2 0.000 6.349 eV
▸ S22 B2 0.408 6.369 eV
▸ S23 B1 0.000 6.388 eV
▸ S24 B2 0.016 6.419 eV
▸ S25 A2 0.000 6.460 eV
▸ S26 B2 0.003 6.643 eV
▸ S27 A1 0.003 6.724 eV
▸ S28 A2 0.000 6.739 eV
▸ S29 B1 0.000 6.762 eV
▸ S30 A1 0.000 6.823 eV
▸ S31 A1 0.000 6.875 eV
▸ S32 B1 0.000 6.916 eV
▸ S33 A2 0.000 6.952 eV
▸ S34 B2 0.007 6.955 eV
▸ S35 A1 0.000 7.060 eV
▸ S36 B2 0.001 7.092 eV
▸ S37 A2 0.000 7.161 eV
▸ S38 B2 0.043 7.194 eV
▸ S39 B2 0.000 7.322 eV
▸ S40 A2 0.000 7.354 eV
▸ S41 A1 0.008 7.356 eV
▸ S42 A1 0.036 7.373 eV
▸ S43 B1 0.000 7.391 eV
▸ S44 B1 0.001 7.487 eV
▸ S45 A1 0.008 7.625 eV
▸ S46 A2 0.000 7.649 eV
▸ S47 B2 0.046 7.690 eV
▸ S48 B1 0.001 7.716 eV
▸ S49 A2 0.000 7.738 eV
▸ S50 A1 0.329 7.758 eV
▸ S51 B1 0.000 7.776 eV
▸ S52 A2 0.000 7.780 eV
▸ S53 B2 0.007 7.805 eV
▸ S54 B2 0.000 7.816 eV
▸ S55 A2 0.000 7.832 eV
▸ S56 A2 0.000 7.873 eV
▸ S57 A2 0.000 7.902 eV
▸ S58 B1 0.010 7.915 eV
▸ S59 B1 0.000 7.973 eV
▸ S60 A1 0.116 7.980 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -25168.27

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-09 20:15:42

Added 2026-09-10 19:48:20

Legacy ID None

System

Full Name 2,3-Dimethylpentacene

Short Name 2,3-dimethylpentacene

PubChem CID 23505255

Formula C24H18

Mass 306.4 u

Point Group C2v

Orientation zy

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
1257 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ABSORPTION SPECTRUM