Hexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1,3(8),4,6,9,11,13,15,17(21),18,20(22)-undecaene (C22H12) - excitons of #1595

CAM-B3LYP def2-TZVP 60 roots Orbitals Excitons

TRANSITIONS

MOMENTUM SPACE (Ekin = 30 eV)

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EXCITONS / HOLES

▸ S1 Bu 0.525 3.414 eV
▸ S2 Bu 0.011 3.642 eV
▸ S3 Ag 0.000 4.042 eV
▸ S4 Ag 0.000 4.259 eV
▸ S5 Bu 0.920 4.850 eV
▸ S6 Bu 0.127 4.978 eV
▸ S7 Ag 0.000 5.027 eV
▸ S8 Ag 0.000 5.225 eV
▸ S9 Ag 0.000 5.295 eV
▸ S10 Bu 0.063 5.399 eV
▸ S11 Ag 0.000 5.586 eV
▸ S12 Bu 0.666 5.699 eV
▸ S13 Ag 0.000 6.044 eV
▸ S14 Bu 0.057 6.129 eV
▸ S15 Bg 0.000 6.155 eV
▸ S16 Bu 0.280 6.208 eV
▸ S17 Ag 0.000 6.405 eV
▸ S18 Bu 2.744 6.441 eV
▸ S19 Bg 0.000 6.453 eV
▸ S20 Au 0.000 6.485 eV
▸ S21 Ag 0.000 6.550 eV
▸ S22 Bg 0.000 6.599 eV
▸ S23 Ag 0.000 6.629 eV
▸ S24 Bg 0.000 6.664 eV
▸ S25 Bu 0.024 6.832 eV
▸ S26 Ag 0.000 6.847 eV
▸ S27 Ag 0.000 6.923 eV
▸ S28 Au 0.000 6.939 eV
▸ S29 Bu 0.429 6.991 eV
▸ S30 Bu 0.003 7.036 eV
▸ S31 Au 0.000 7.062 eV
▸ S32 Au 0.000 7.122 eV
▸ S33 Bu 0.991 7.237 eV
▸ S34 Bg 0.000 7.294 eV
▸ S35 Au 0.001 7.361 eV
▸ S36 Au 0.000 7.383 eV
▸ S37 Bg 0.000 7.465 eV
▸ S38 Ag 0.000 7.469 eV
▸ S39 Au 0.000 7.503 eV
▸ S40 Bu 0.044 7.523 eV
▸ S41 Bg 0.000 7.566 eV
▸ S42 Bu 0.004 7.584 eV
▸ S43 Bg 0.000 7.596 eV
▸ S44 Ag 0.000 7.638 eV
▸ S45 Au 0.000 7.666 eV
▸ S46 Bu 0.220 7.668 eV
▸ S47 Ag 0.000 7.698 eV
▸ S48 Bg 0.000 7.821 eV
▸ S49 Bg 0.000 7.832 eV
▸ S50 Au 0.007 7.847 eV
▸ S51 Ag 0.000 7.855 eV
▸ S52 Bu 0.032 7.892 eV
▸ S53 Bg 0.000 7.910 eV
▸ S54 Bu 0.001 7.969 eV
▸ S55 Au 0.002 7.988 eV
▸ S56 Au 0.000 8.026 eV
▸ S57 Bg 0.000 8.044 eV
▸ S58 Ag 0.000 8.046 eV
▸ S59 Au 0.012 8.156 eV
▸ S60 Au 0.011 8.175 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -22997.56

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2025-11-21 09:33:24

Added 2026-09-10 21:02:01

Legacy ID None

System

Full Name Hexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1,3(8),4,6,9,11,13,15,17(21),18,20(22)-undecaene

Short Name CID9118

Formula C22H12

Mass 276.3 u

Point Group C2h

Orientation xy

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
1595 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ABSORPTION SPECTRUM