Pentacene-1,2,3,4-tetrone (C22H10O4) - excitons of #1731

CAM-B3LYP def2-TZVP 60 roots q = 0

TRANSITIONS

MOMENTUM SPACE (Ekin = 30 eV)

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EXCITONS / HOLES Orbitals Excitons

▸ S1 B1 0.000 1.897 eV
▸ S2 B2 0.011 2.374 eV
▸ S3 A2 0.000 2.824 eV
▸ S4 A1 0.097 3.282 eV
▸ S5 B2 0.076 3.348 eV
▸ S6 B1 0.000 3.636 eV
▸ S7 A2 0.000 3.810 eV
▸ S8 B2 0.004 4.069 eV
▸ S9 A2 0.000 4.107 eV
▸ S10 A1 2.115 4.110 eV
▸ S11 A1 0.003 4.490 eV
▸ S12 B2 0.009 4.564 eV
▸ S13 B1 0.000 4.757 eV
▸ S14 B2 0.018 4.907 eV
▸ S15 B1 0.000 4.968 eV
▸ S16 A1 0.011 5.103 eV
▸ S17 B2 0.180 5.113 eV
▸ S18 B2 0.000 5.336 eV
▸ S19 B2 0.008 5.468 eV
▸ S20 A2 0.000 5.479 eV
▸ S21 A1 1.909 5.504 eV
▸ S22 A1 0.513 5.635 eV
▸ S23 B2 0.001 5.715 eV
▸ S24 A2 0.000 5.801 eV
▸ S25 B1 0.000 5.867 eV
▸ S26 A1 0.298 5.881 eV
▸ S27 B2 0.017 6.016 eV
▸ S28 B1 0.000 6.177 eV
▸ S29 B2 0.009 6.328 eV
▸ S30 A1 0.009 6.335 eV
▸ S31 B1 0.000 6.336 eV
▸ S32 A2 0.000 6.359 eV
▸ S33 B2 0.002 6.457 eV
▸ S34 B1 0.000 6.484 eV
▸ S35 A2 0.000 6.562 eV
▸ S36 B1 0.000 6.616 eV
▸ S37 A1 0.030 6.621 eV
▸ S38 B1 0.000 6.677 eV
▸ S39 B2 0.009 6.757 eV
▸ S40 A2 0.000 6.841 eV
▸ S41 A1 0.002 6.863 eV
▸ S42 A2 0.000 6.894 eV
▸ S43 B1 0.000 6.945 eV
▸ S44 A1 0.008 7.006 eV
▸ S45 B2 0.218 7.024 eV
▸ S46 A2 0.000 7.042 eV
▸ S47 B2 0.001 7.049 eV
▸ S48 A1 0.001 7.090 eV
▸ S49 A2 0.000 7.093 eV
▸ S50 A1 0.000 7.132 eV
▸ S51 B2 0.044 7.165 eV
▸ S52 A2 0.000 7.288 eV
▸ S53 B1 0.000 7.316 eV
▸ S54 A2 0.000 7.341 eV
▸ S55 B1 0.000 7.369 eV
▸ S56 A1 0.000 7.388 eV
▸ S57 B2 0.028 7.402 eV
▸ S58 B1 0.000 7.411 eV
▸ S59 B2 0.015 7.447 eV
▸ S60 A1 0.073 7.531 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -31151.97

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-09 23:41:05

Added 2026-09-10 21:36:54

Legacy ID None

System

Full Name Pentacene-1,2,3,4-tetrone

Short Name pentacenetetrone

PubChem CID 56626614

Formula C22H10O4

Mass 338.3 u

Point Group C2v

Orientation zy

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
1731 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ABSORPTION SPECTRUM