Tetrafluoro-tetracyanoquinodimethane (C12F4N4) - excitons of #1606

CAM-B3LYP def2-TZVP 60 roots q = 0

TRANSITIONS

MOMENTUM SPACE (Ekin = 30 eV)

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EXCITONS / HOLES Orbitals Excitons

▸ S1 B1g 0.000 3.245 eV
▸ S2 B3u 2.033 3.618 eV
▸ S3 B3g 0.000 4.869 eV
▸ S4 Au 0.000 4.875 eV
▸ S5 Ag 0.000 5.014 eV
▸ S6 B2g 0.000 5.115 eV
▸ S7 B1u 0.000 5.279 eV
▸ S8 B1g 0.000 5.745 eV
▸ S9 B2u 0.125 5.751 eV
▸ S10 B1g 0.000 5.927 eV
▸ S11 Ag 0.000 5.946 eV
▸ S12 B3u 0.064 6.182 eV
▸ S13 Au 0.000 6.195 eV
▸ S14 B3g 0.000 6.223 eV
▸ S15 B1u 0.010 6.387 eV
▸ S16 B1u 0.011 6.405 eV
▸ S17 B2g 0.000 6.406 eV
▸ S18 B2g 0.000 6.423 eV
▸ S19 B2u 0.097 6.503 eV
▸ S20 B1u 0.008 6.521 eV
▸ S21 Au 0.000 6.795 eV
▸ S22 B3g 0.000 6.971 eV
▸ S23 B3g 0.000 7.412 eV
▸ S24 B2g 0.000 7.427 eV
▸ S25 B3g 0.000 7.550 eV
▸ S26 B3u 0.758 7.561 eV
▸ S27 Au 0.000 7.670 eV
▸ S28 B2u 0.044 7.775 eV
▸ S29 B3u 0.406 7.795 eV
▸ S30 Ag 0.000 7.822 eV
▸ S31 B1g 0.000 7.843 eV
▸ S32 B3g 0.000 8.217 eV
▸ S33 B2g 0.000 8.221 eV
▸ S34 B1u 0.000 8.294 eV
▸ S35 B3u 0.202 8.295 eV
▸ S36 Au 0.000 8.314 eV
▸ S37 B3g 0.000 8.329 eV
▸ S38 B3g 0.000 8.336 eV
▸ S39 B1u 0.005 8.346 eV
▸ S40 Au 0.000 8.375 eV
▸ S41 B2u 0.129 8.488 eV
▸ S42 B2g 0.000 8.533 eV
▸ S43 B1u 0.000 8.592 eV
▸ S44 B1u 0.001 8.741 eV
▸ S45 Ag 0.000 8.742 eV
▸ S46 B3u 0.083 8.818 eV
▸ S47 B2g 0.000 8.826 eV
▸ S48 Au 0.000 8.860 eV
▸ S49 B1g 0.000 8.880 eV
▸ S50 B2u 0.193 8.888 eV
▸ S51 B1u 0.005 8.949 eV
▸ S52 B2g 0.000 9.092 eV
▸ S53 B3g 0.000 9.132 eV
▸ S54 B1u 0.008 9.142 eV
▸ S55 B1u 0.000 9.225 eV
▸ S56 Au 0.000 9.231 eV
▸ S57 B2u 0.020 9.275 eV
▸ S58 B2g 0.000 9.279 eV
▸ S59 B3g 0.000 9.292 eV
▸ S60 Ag 0.000 9.349 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -29255.83

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-09 15:14:30

Added 2026-09-10 21:04:52

Legacy ID None

System

Full Name Tetrafluoro-tetracyanoquinodimethane

Short Name F4TCNQ

PubChem CID 2733307

Formula C12F4N4

Mass 276.2 u

Point Group D2h

Orientation xy

Aliases 2,2'-(2,3,5,6-Tetrafluorocyclohexa-2,5-diene-1,4-diylidene)dipropanedinitrile
2,2'-(Perfluorocyclohexa-2,5-diene-1,4-diylidene)dimalononitrile
2-[4-(Dicyanomethylene)-2,3,5,6-tetrafluoro-cyclohexa-2,5-dien-1-ylidene]propanedinitrile
2-[4-(dicyanomethylidene)-2,3,5,6-tetrafluoro-1-cyclohexa-2,5-dienylidene]propanedinitrile
2-[4-(dicyanomethylidene)-2,3,5,6-tetrafluorocyclohexa-2,5-dien-1-ylidene]propanedinitrile
2-[4-(dicyanomethylidene)-2,3,5,6-tetrakis(fluoranyl)cyclohexa-2,5-dien-1-ylidene]propanedinitrile
[4-(dicyanomethylene)-2,3,5,6-tetrafluorocyclohexa-2,5-dienylidene]methane-1,1 -dicarbonitrile
TCNQF4

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
266 B3LYP 6-31G* NWChem 0.0 0.0 267
850 cc-pVTZ NWChem 0.0 0.0
968 cc-pVTZ Orca 0.0 0.0
1606 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓
268 HSE06 6-31G* NWChem 0.0 0.0 269
267 PBE 6-31G* NWChem 0.0 0.0 268

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ABSORPTION SPECTRUM