6,13-Dimethylpentacene (C24H18) - excitons of #1675

CAM-B3LYP def2-TZVP 60 roots Orbitals Excitons

TRANSITIONS

MOMENTUM SPACE (Ekin = 30 eV)

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EXCITONS / HOLES

▸ S1 B2 0.149 2.479 eV
▸ S2 B1 0.001 3.485 eV
▸ S3 A2 0.000 3.755 eV
▸ S4 A2 0.000 3.856 eV
▸ S5 B2 0.004 4.647 eV
▸ S6 A1 0.000 4.778 eV
▸ S7 B1 4.950 4.807 eV
▸ S8 B2 0.001 4.874 eV
▸ S9 A2 0.000 5.261 eV
▸ S10 B2 0.003 5.572 eV
▸ S11 A2 0.000 5.720 eV
▸ S12 B2 0.040 5.736 eV
▸ S13 A1 0.000 5.743 eV
▸ S14 B2 0.000 5.835 eV
▸ S15 A1 0.008 5.897 eV
▸ S16 A1 0.001 5.910 eV
▸ S17 B1 0.014 5.946 eV
▸ S18 A1 0.000 6.018 eV
▸ S19 B2 0.036 6.133 eV
▸ S20 A2 0.000 6.134 eV
▸ S21 B1 0.003 6.213 eV
▸ S22 A2 0.000 6.342 eV
▸ S23 B1 0.001 6.348 eV
▸ S24 B2 0.432 6.417 eV
▸ S25 B2 0.030 6.474 eV
▸ S26 A2 0.000 6.510 eV
▸ S27 A1 0.010 6.620 eV
▸ S28 A1 0.000 6.752 eV
▸ S29 A2 0.000 6.819 eV
▸ S30 A1 0.000 6.827 eV
▸ S31 B2 0.000 6.935 eV
▸ S32 B1 0.011 6.935 eV
▸ S33 A1 0.012 6.965 eV
▸ S34 B2 0.001 7.051 eV
▸ S35 A2 0.000 7.055 eV
▸ S36 B1 0.065 7.086 eV
▸ S37 B2 0.036 7.099 eV
▸ S38 A2 0.000 7.258 eV
▸ S39 B1 0.008 7.342 eV
▸ S40 B1 0.001 7.390 eV
▸ S41 A2 0.000 7.415 eV
▸ S42 A2 0.000 7.431 eV
▸ S43 B1 0.000 7.442 eV
▸ S44 B1 0.000 7.485 eV
▸ S45 A1 0.002 7.501 eV
▸ S46 A2 0.000 7.590 eV
▸ S47 B2 0.058 7.673 eV
▸ S48 B1 0.396 7.673 eV
▸ S49 A2 0.000 7.673 eV
▸ S50 A2 0.000 7.688 eV
▸ S51 A1 0.004 7.703 eV
▸ S52 B1 0.053 7.708 eV
▸ S53 B1 0.000 7.727 eV
▸ S54 B1 0.015 7.795 eV
▸ S55 B2 0.002 7.799 eV
▸ S56 A2 0.000 7.827 eV
▸ S57 A2 0.000 7.865 eV
▸ S58 B1 0.003 7.901 eV
▸ S59 B1 0.006 7.930 eV
▸ S60 A1 0.000 7.940 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -25167.96

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2025-11-21 09:33:24

Added 2026-09-10 21:22:17

Legacy ID None

System

Full Name 6,13-Dimethylpentacene

Short Name dimethylpentacene

Formula C24H18

Mass 306.4 u

Point Group C2v

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
1675 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ABSORPTION SPECTRUM