Cyclopent[ef]heptalene (C14H10) - excitons of #1632

CAM-B3LYP def2-TZVP 60 roots q = 0

TRANSITIONS

MOMENTUM SPACE (Ekin = 30 eV)

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EXCITONS / HOLES Orbitals Excitons

▸ S1 B2 0.002 1.691 eV
▸ S2 A1 0.000 3.403 eV
▸ S3 B2 0.224 3.697 eV
▸ S4 A1 0.020 4.164 eV
▸ S5 B2 0.230 5.116 eV
▸ S6 A1 0.301 5.239 eV
▸ S7 A2 0.000 5.736 eV
▸ S8 A2 0.000 5.804 eV
▸ S9 B2 1.080 5.822 eV
▸ S10 B2 0.462 6.144 eV
▸ S11 B1 0.000 6.212 eV
▸ S12 A1 0.629 6.359 eV
▸ S13 A2 0.000 6.454 eV
▸ S14 B1 0.001 6.622 eV
▸ S15 A2 0.000 6.743 eV
▸ S16 A1 0.445 6.875 eV
▸ S17 A2 0.000 6.913 eV
▸ S18 B1 0.000 6.970 eV
▸ S19 A1 0.487 6.981 eV
▸ S20 B1 0.001 6.996 eV
▸ S21 A2 0.000 7.129 eV
▸ S22 A1 0.353 7.191 eV
▸ S23 B1 0.005 7.318 eV
▸ S24 B2 0.004 7.365 eV
▸ S25 B1 0.001 7.399 eV
▸ S26 A2 0.000 7.424 eV
▸ S27 A1 0.004 7.472 eV
▸ S28 A2 0.000 7.685 eV
▸ S29 B1 0.013 7.700 eV
▸ S30 A2 0.000 7.716 eV
▸ S31 B2 0.001 7.734 eV
▸ S32 B1 0.000 7.773 eV
▸ S33 A2 0.000 7.853 eV
▸ S34 B1 0.000 7.885 eV
▸ S35 A2 0.000 7.913 eV
▸ S36 A2 0.000 7.926 eV
▸ S37 B1 0.000 7.987 eV
▸ S38 B2 0.399 8.020 eV
▸ S39 B2 0.034 8.156 eV
▸ S40 A1 0.016 8.252 eV
▸ S41 A2 0.000 8.261 eV
▸ S42 B1 0.001 8.317 eV
▸ S43 A2 0.000 8.342 eV
▸ S44 B1 0.000 8.352 eV
▸ S45 A1 0.057 8.366 eV
▸ S46 B1 0.002 8.431 eV
▸ S47 B1 0.001 8.446 eV
▸ S48 B2 0.203 8.497 eV
▸ S49 A2 0.000 8.548 eV
▸ S50 B1 0.000 8.607 eV
▸ S51 A2 0.000 8.615 eV
▸ S52 B1 0.001 8.750 eV
▸ S53 A2 0.000 8.778 eV
▸ S54 B1 0.002 8.780 eV
▸ S55 A1 0.003 8.794 eV
▸ S56 A2 0.000 8.810 eV
▸ S57 B2 0.073 8.953 eV
▸ S58 A2 0.000 9.050 eV
▸ S59 B1 0.004 9.065 eV
▸ S60 A2 0.000 9.089 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -14666.59

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-09 09:20:41

Added 2026-09-10 21:10:32

Legacy ID None

System

Full Name Cyclopent[ef]heptalene

Short Name cyclopenta[ef]heptalene

PubChem CID 136031

Formula C14H10

Mass 178.2 u

Point Group C2v

Orientation yz

Aliases tricyclo[7.4.1.0^{4,14}]tetradeca-1(14),2,4,6,8,10,12-heptaene

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
1632 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ABSORPTION SPECTRUM