1-(2,5-Dimethyl-4-pyren-1-ylphenyl)pyrene (C40H26) - excitons of #2092

CAM-B3LYP def2-TZVP 60 roots q = 0

TRANSITIONS

MOMENTUM SPACE (Ekin = 30 eV)

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EXCITONS / HOLES Orbitals Excitons

▸ S1 Au 0.017 4.049 eV
▸ S2 Ag 0.000 4.050 eV
▸ S3 Au 1.133 4.126 eV
▸ S4 Ag 0.000 4.197 eV
▸ S5 Au 0.001 4.805 eV
▸ S6 Ag 0.000 4.807 eV
▸ S7 Au 0.147 5.053 eV
▸ S8 Ag 0.000 5.109 eV
▸ S9 Au 0.001 5.189 eV
▸ S10 Ag 0.000 5.190 eV
▸ S11 Au 0.101 5.218 eV
▸ S12 Au 1.260 5.304 eV
▸ S13 Ag 0.000 5.339 eV
▸ S14 Ag 0.000 5.363 eV
▸ S15 Au 0.062 5.459 eV
▸ S16 Au 0.196 5.579 eV
▸ S17 Ag 0.000 5.596 eV
▸ S18 Au 0.358 5.662 eV
▸ S19 Ag 0.000 5.717 eV
▸ S20 Au 0.019 5.771 eV
▸ S21 Ag 0.000 5.771 eV
▸ S22 Ag 0.000 5.863 eV
▸ S23 Au 1.476 5.885 eV
▸ S24 Au 0.228 5.908 eV
▸ S25 Ag 0.000 5.917 eV
▸ S26 Au 0.876 5.958 eV
▸ S27 Ag 0.000 5.978 eV
▸ S28 Au 0.177 6.004 eV
▸ S29 Ag 0.000 6.012 eV
▸ S30 Au 0.053 6.077 eV
▸ S31 Ag 0.000 6.151 eV
▸ S32 Au 0.018 6.171 eV
▸ S33 Au 0.007 6.182 eV
▸ S34 Ag 0.000 6.184 eV
▸ S35 Ag 0.000 6.228 eV
▸ S36 Au 0.012 6.232 eV
▸ S37 Ag 0.000 6.263 eV
▸ S38 Au 0.009 6.366 eV
▸ S39 Au 0.161 6.586 eV
▸ S40 Au 0.009 6.595 eV
▸ S41 Ag 0.000 6.599 eV
▸ S42 Ag 0.000 6.614 eV
▸ S43 Ag 0.000 6.654 eV
▸ S44 Au 0.012 6.654 eV
▸ S45 Ag 0.000 6.724 eV
▸ S46 Au 0.004 6.738 eV
▸ S47 Ag 0.000 6.755 eV
▸ S48 Au 0.004 6.760 eV
▸ S49 Ag 0.000 6.790 eV
▸ S50 Au 0.003 6.797 eV
▸ S51 Au 0.169 6.833 eV
▸ S52 Ag 0.000 6.842 eV
▸ S53 Au 0.015 6.865 eV
▸ S54 Ag 0.000 6.866 eV
▸ S55 Au 0.056 6.912 eV
▸ S56 Ag 0.000 6.913 eV
▸ S57 Ag 0.000 6.950 eV
▸ S58 Au 1.713 6.953 eV
▸ S59 Au 0.265 6.970 eV
▸ S60 Ag 0.000 6.996 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -41889.64

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-10 18:43:53

Added 2026-09-15 07:17:55

Legacy ID None

System

Full Name 1-(2,5-Dimethyl-4-pyren-1-ylphenyl)pyrene

Short Name 1-(2,5-dimethyl-4-pyren-1-ylphenyl)pyrene

PubChem CID 59524072

Formula C40H26

Mass 506.6 u

Point Group Ci

Orientation xy

Aliases 1,1'-(2,5-Dimethyl-1,4-phenylene)dipyrene
DMPPP
Pyrene, 1,1'-(2,5-dimethyl-1,4-phenylene)bis-

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
2092 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ABSORPTION SPECTRUM