6,13-Bis(3-methylphenyl)pentacene (C36H26) - excitons of #1800

CAM-B3LYP def2-TZVP 60 roots q = 0

TRANSITIONS

MOMENTUM SPACE (Ekin = 30 eV)

—
—

EXCITONS / HOLES Orbitals Excitons

▸ S1 Au 0.207 2.503 eV
▸ S2 Au 0.000 3.490 eV
▸ S3 Ag 0.000 3.732 eV
▸ S4 Ag 0.000 3.908 eV
▸ S5 Au 0.155 4.629 eV
▸ S6 Ag 0.000 4.641 eV
▸ S7 Au 0.545 4.692 eV
▸ S8 Ag 0.000 4.694 eV
▸ S9 Au 2.407 4.748 eV
▸ S10 Ag 0.000 4.782 eV
▸ S11 Ag 0.000 4.786 eV
▸ S12 Au 0.000 4.787 eV
▸ S13 Au 0.000 4.912 eV
▸ S14 Au 0.054 4.923 eV
▸ S15 Ag 0.000 4.935 eV
▸ S16 Au 1.684 5.030 eV
▸ S17 Au 0.011 5.440 eV
▸ S18 Ag 0.000 5.441 eV
▸ S19 Au 0.000 5.536 eV
▸ S20 Ag 0.000 5.558 eV
▸ S21 Au 0.077 5.724 eV
▸ S22 Au 0.000 5.762 eV
▸ S23 Ag 0.000 5.763 eV
▸ S24 Ag 0.000 5.904 eV
▸ S25 Ag 0.000 5.939 eV
▸ S26 Au 0.005 5.990 eV
▸ S27 Ag 0.000 6.044 eV
▸ S28 Au 0.043 6.159 eV
▸ S29 Au 0.103 6.196 eV
▸ S30 Ag 0.000 6.218 eV
▸ S31 Ag 0.000 6.221 eV
▸ S32 Au 0.643 6.231 eV
▸ S33 Au 0.000 6.308 eV
▸ S34 Au 0.336 6.327 eV
▸ S35 Ag 0.000 6.358 eV
▸ S36 Ag 0.000 6.373 eV
▸ S37 Au 0.022 6.431 eV
▸ S38 Au 0.007 6.439 eV
▸ S39 Ag 0.000 6.475 eV
▸ S40 Ag 0.000 6.542 eV
▸ S41 Au 0.007 6.550 eV
▸ S42 Au 0.002 6.604 eV
▸ S43 Ag 0.000 6.618 eV
▸ S44 Ag 0.000 6.669 eV
▸ S45 Au 0.031 6.677 eV
▸ S46 Ag 0.000 6.706 eV
▸ S47 Au 0.001 6.733 eV
▸ S48 Ag 0.000 6.751 eV
▸ S49 Au 0.019 6.778 eV
▸ S50 Ag 0.000 6.785 eV
▸ S51 Ag 0.000 6.807 eV
▸ S52 Ag 0.000 6.811 eV
▸ S53 Ag 0.000 6.828 eV
▸ S54 Au 0.015 6.839 eV
▸ S55 Au 0.003 6.849 eV
▸ S56 Ag 0.000 6.873 eV
▸ S57 Ag 0.000 6.951 eV
▸ S58 Au 0.008 6.961 eV
▸ S59 Au 0.238 6.992 eV
▸ S60 Ag 0.000 7.037 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -37740.75

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-10 13:50:15

Added 2026-09-14 07:02:20

Legacy ID None

System

Full Name 6,13-Bis(3-methylphenyl)pentacene

Short Name 6,13-bis(m-tolyl)pentacene

PubChem CID 22013494

Formula C36H26

Mass 458.6 u

Point Group Ci

Orientation xy

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
1800 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ABSORPTION SPECTRUM