2,5-Bis(furan-2-yl)furan (C12H8O3) - excitons of #1337

CAM-B3LYP def2-TZVP 60 roots q = 0

TRANSITIONS

MOMENTUM SPACE (Ekin = 30 eV)

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EXCITONS / HOLES Orbitals Excitons

▸ S1 B2 1.139 4.200 eV
▸ S2 A1 0.134 5.404 eV
▸ S3 A1 0.281 5.843 eV
▸ S4 A2 0.000 6.290 eV
▸ S5 A1 0.069 6.308 eV
▸ S6 B2 0.000 6.336 eV
▸ S7 B1 0.000 6.618 eV
▸ S8 A1 0.051 7.039 eV
▸ S9 A2 0.000 7.045 eV
▸ S10 B2 0.011 7.067 eV
▸ S11 A1 0.077 7.195 eV
▸ S12 B2 0.032 7.202 eV
▸ S13 A2 0.000 7.254 eV
▸ S14 B1 0.004 7.291 eV
▸ S15 B2 0.000 7.341 eV
▸ S16 B1 0.002 7.531 eV
▸ S17 A2 0.000 7.761 eV
▸ S18 B1 0.002 7.868 eV
▸ S19 A2 0.000 7.913 eV
▸ S20 B2 0.048 8.121 eV
▸ S21 A2 0.000 8.248 eV
▸ S22 B2 0.081 8.256 eV
▸ S23 B1 0.000 8.299 eV
▸ S24 B1 0.000 8.344 eV
▸ S25 A1 0.035 8.362 eV
▸ S26 B2 0.014 8.408 eV
▸ S27 A1 0.028 8.408 eV
▸ S28 A2 0.000 8.507 eV
▸ S29 A2 0.000 8.562 eV
▸ S30 A1 0.016 8.591 eV
▸ S31 B1 0.004 8.599 eV
▸ S32 B1 0.012 8.607 eV
▸ S33 B1 0.002 8.674 eV
▸ S34 A2 0.000 8.724 eV
▸ S35 B2 0.247 8.762 eV
▸ S36 B1 0.007 8.801 eV
▸ S37 A1 0.244 8.928 eV
▸ S38 A2 0.000 8.932 eV
▸ S39 B2 0.524 9.000 eV
▸ S40 B1 0.011 9.014 eV
▸ S41 B1 0.002 9.057 eV
▸ S42 A2 0.000 9.149 eV
▸ S43 A2 0.000 9.215 eV
▸ S44 A1 0.045 9.223 eV
▸ S45 A2 0.000 9.252 eV
▸ S46 B1 0.000 9.286 eV
▸ S47 B1 0.005 9.291 eV
▸ S48 B1 0.000 9.310 eV
▸ S49 A2 0.000 9.352 eV
▸ S50 B1 0.003 9.471 eV
▸ S51 A2 0.000 9.473 eV
▸ S52 A2 0.000 9.528 eV
▸ S53 A2 0.000 9.593 eV
▸ S54 B1 0.000 9.639 eV
▸ S55 A2 0.000 9.652 eV
▸ S56 A2 0.000 9.686 eV
▸ S57 B1 0.006 9.705 eV
▸ S58 B2 0.096 9.714 eV
▸ S59 B1 0.002 9.741 eV
▸ S60 A2 0.000 9.818 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -18701.64

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-09 09:03:31

Added 2026-09-10 20:02:27

Legacy ID None

System

Full Name 2,5-Bis(furan-2-yl)furan

Short Name 3f

PubChem CID 10921534

Formula C12H8O3

Mass 200.2 u

Point Group C2v

Orientation yz

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

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
1337 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ABSORPTION SPECTRUM