2,5-Di(selenophen-2-yl)selenophene (C12H8Se3) - excitons of #1790

CAM-B3LYP def2-TZVP 60 roots q = 0

TRANSITIONS

MOMENTUM SPACE (Ekin = 30 eV)

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EXCITONS / HOLES Orbitals Excitons

▸ S1 B2 0.916 3.548 eV
▸ S2 B1 0.000 4.041 eV
▸ S3 A1 0.006 4.462 eV
▸ S4 A2 0.000 4.795 eV
▸ S5 A1 0.006 4.966 eV
▸ S6 B2 0.067 4.971 eV
▸ S7 A1 0.073 5.178 eV
▸ S8 A2 0.000 5.205 eV
▸ S9 B1 0.000 5.213 eV
▸ S10 A1 0.196 5.253 eV
▸ S11 A2 0.000 5.318 eV
▸ S12 A2 0.000 5.936 eV
▸ S13 B2 0.009 6.040 eV
▸ S14 B2 0.006 6.099 eV
▸ S15 B1 0.000 6.149 eV
▸ S16 A1 0.000 6.221 eV
▸ S17 A2 0.000 6.318 eV
▸ S18 B1 0.000 6.357 eV
▸ S19 B2 0.000 6.422 eV
▸ S20 B2 0.061 6.609 eV
▸ S21 A1 0.060 6.624 eV
▸ S22 A2 0.000 6.720 eV
▸ S23 B1 0.000 6.734 eV
▸ S24 A2 0.000 6.902 eV
▸ S25 B2 0.008 6.905 eV
▸ S26 B1 0.013 6.956 eV
▸ S27 A2 0.000 6.987 eV
▸ S28 B1 0.000 6.988 eV
▸ S29 B1 0.002 7.040 eV
▸ S30 A2 0.000 7.162 eV
▸ S31 B1 0.000 7.169 eV
▸ S32 A2 0.000 7.247 eV
▸ S33 B2 0.018 7.293 eV
▸ S34 B1 0.000 7.327 eV
▸ S35 A1 0.002 7.328 eV
▸ S36 B2 0.413 7.400 eV
▸ S37 B1 0.001 7.402 eV
▸ S38 A2 0.000 7.445 eV
▸ S39 B1 0.000 7.470 eV
▸ S40 A1 0.001 7.507 eV
▸ S41 A2 0.000 7.522 eV
▸ S42 B1 0.001 7.567 eV
▸ S43 B2 0.259 7.631 eV
▸ S44 B1 0.003 7.635 eV
▸ S45 A2 0.000 7.700 eV
▸ S46 A1 0.007 7.732 eV
▸ S47 B1 0.000 7.872 eV
▸ S48 B2 0.973 7.881 eV
▸ S49 A2 0.000 7.911 eV
▸ S50 A2 0.000 7.957 eV
▸ S51 B1 0.000 8.029 eV
▸ S52 A1 0.031 8.037 eV
▸ S53 A2 0.000 8.072 eV
▸ S54 B1 0.000 8.114 eV
▸ S55 A1 0.155 8.157 eV
▸ S56 B1 0.000 8.215 eV
▸ S57 A2 0.000 8.215 eV
▸ S58 B2 0.055 8.232 eV
▸ S59 A1 0.053 8.276 eV
▸ S60 A2 0.000 8.318 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -208620.49

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-10 05:37:06

Added 2026-09-14 06:58:07

Legacy ID None

System

Full Name 2,5-Di(selenophen-2-yl)selenophene

Short Name 3se

PubChem CID 59944180

Formula C12H8Se3

Mass 389.1 u

Point Group C2v

Orientation yz

Aliases 1~2~,2~2~:2~5~,3~2~-Terselenophene
2,2':5',2''-Terselenophene

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
1790 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ABSORPTION SPECTRUM