2-[[5-[5-(2,2-Dicyanoethenyl)thiophen-2-yl]thiophen-2-yl]methylidene]propanedinitrile (C16H6N4S2) - excitons of #1600

CAM-B3LYP def2-TZVP 60 roots q = 0

TRANSITIONS

MOMENTUM SPACE (Ekin = 30 eV)

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EXCITONS / HOLES Orbitals Excitons

▸ S1 Bu 1.979 3.227 eV
▸ S2 Ag 0.000 4.187 eV
▸ S3 Ag 0.000 4.650 eV
▸ S4 Bu 0.151 4.719 eV
▸ S5 Ag 0.000 4.756 eV
▸ S6 Bu 0.055 5.394 eV
▸ S7 Bg 0.000 5.465 eV
▸ S8 Bu 0.282 5.543 eV
▸ S9 Au 0.000 5.580 eV
▸ S10 Bu 0.007 5.816 eV
▸ S11 Ag 0.000 5.839 eV
▸ S12 Bu 0.031 6.000 eV
▸ S13 Au 0.000 6.001 eV
▸ S14 Bg 0.000 6.008 eV
▸ S15 Au 0.000 6.122 eV
▸ S16 Bg 0.000 6.126 eV
▸ S17 Au 0.000 6.192 eV
▸ S18 Bg 0.000 6.206 eV
▸ S19 Au 0.000 6.260 eV
▸ S20 Bg 0.000 6.281 eV
▸ S21 Ag 0.000 6.347 eV
▸ S22 Au 0.004 6.458 eV
▸ S23 Ag 0.000 6.568 eV
▸ S24 Bu 0.083 6.735 eV
▸ S25 Ag 0.000 6.740 eV
▸ S26 Bg 0.000 6.789 eV
▸ S27 Ag 0.000 6.898 eV
▸ S28 Bu 0.092 6.935 eV
▸ S29 Ag 0.000 7.027 eV
▸ S30 Au 0.000 7.034 eV
▸ S31 Ag 0.000 7.147 eV
▸ S32 Au 0.001 7.178 eV
▸ S33 Bg 0.000 7.202 eV
▸ S34 Bg 0.000 7.265 eV
▸ S35 Au 0.001 7.334 eV
▸ S36 Au 0.000 7.407 eV
▸ S37 Bg 0.000 7.418 eV
▸ S38 Bu 0.012 7.419 eV
▸ S39 Bg 0.000 7.478 eV
▸ S40 Au 0.001 7.492 eV
▸ S41 Bg 0.000 7.513 eV
▸ S42 Au 0.024 7.537 eV
▸ S43 Ag 0.000 7.589 eV
▸ S44 Bg 0.000 7.626 eV
▸ S45 Bu 0.246 7.643 eV
▸ S46 Au 0.003 7.649 eV
▸ S47 Ag 0.000 7.656 eV
▸ S48 Bg 0.000 7.685 eV
▸ S49 Au 0.002 7.700 eV
▸ S50 Bu 0.167 7.749 eV
▸ S51 Au 0.000 7.837 eV
▸ S52 Bg 0.000 7.878 eV
▸ S53 Bg 0.000 7.914 eV
▸ S54 Bg 0.000 7.959 eV
▸ S55 Au 0.001 7.993 eV
▸ S56 Bg 0.000 8.009 eV
▸ S57 Au 0.000 8.057 eV
▸ S58 Bg 0.000 8.143 eV
▸ S59 Bu 0.013 8.150 eV
▸ S60 Ag 0.000 8.153 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -44305.63

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-09 21:03:00

Added 2026-09-10 21:03:30

Legacy ID None

System

Full Name 2-[[5-[5-(2,2-Dicyanoethenyl)thiophen-2-yl]thiophen-2-yl]methylidene]propanedinitrile

Short Name DCV2T

PubChem CID 102263392

Formula C16H6N4S2

Mass 318.4 u

Point Group C2h

Orientation yx

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
1600 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ABSORPTION SPECTRUM