Heptacyclo[13.6.1.04,21.06,19.09,18.012,17.016,20]docosa-1(22),4(21),5,7,9(18),10,12(17),13,15,19-decaene (C22H12) - excitons of #1460

CAM-B3LYP def2-TZVP 60 roots Orbitals Excitons

TRANSITIONS

MOMENTUM SPACE (Ekin = 30 eV)

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EXCITONS / HOLES

▸ S1 B1 0.003 3.820 eV
▸ S2 B1 0.000 3.929 eV
▸ S3 A1 0.000 3.968 eV
▸ S4 A1 0.000 4.293 eV
▸ S5 B1 0.002 4.385 eV
▸ S6 A1 0.017 4.696 eV
▸ S7 B1 0.345 5.074 eV
▸ S8 A1 0.507 5.096 eV
▸ S9 B1 0.513 5.790 eV
▸ S10 A1 0.570 5.838 eV
▸ S11 B1 0.011 6.183 eV
▸ S12 A1 0.055 6.211 eV
▸ S13 A1 0.247 6.340 eV
▸ S14 A2 0.000 6.346 eV
▸ S15 B1 0.261 6.380 eV
▸ S16 B2 0.000 6.426 eV
▸ S17 B2 0.000 6.583 eV
▸ S18 A1 0.359 6.619 eV
▸ S19 B1 0.460 6.647 eV
▸ S20 A2 0.000 6.660 eV
▸ S21 B2 0.000 6.793 eV
▸ S22 A1 0.013 6.793 eV
▸ S23 B1 0.035 6.813 eV
▸ S24 B1 0.009 6.843 eV
▸ S25 A1 0.046 6.843 eV
▸ S26 A2 0.000 6.853 eV
▸ S27 B2 0.002 6.934 eV
▸ S28 A2 0.000 6.980 eV
▸ S29 A1 0.024 7.025 eV
▸ S30 B1 0.009 7.045 eV
▸ S31 A2 0.000 7.075 eV
▸ S32 A1 0.011 7.128 eV
▸ S33 B1 0.089 7.132 eV
▸ S34 A1 0.120 7.224 eV
▸ S35 B1 0.044 7.247 eV
▸ S36 B2 0.004 7.290 eV
▸ S37 B1 0.568 7.460 eV
▸ S38 A1 0.376 7.474 eV
▸ S39 B2 0.003 7.529 eV
▸ S40 A1 1.614 7.531 eV
▸ S41 A2 0.000 7.532 eV
▸ S42 B2 0.010 7.568 eV
▸ S43 B1 0.872 7.568 eV
▸ S44 B2 0.003 7.634 eV
▸ S45 A2 0.000 7.679 eV
▸ S46 A2 0.000 7.823 eV
▸ S47 B2 0.003 7.876 eV
▸ S48 B2 0.006 7.953 eV
▸ S49 A2 0.000 7.997 eV
▸ S50 A2 0.000 8.031 eV
▸ S51 B2 0.001 8.065 eV
▸ S52 B2 0.001 8.090 eV
▸ S53 A2 0.000 8.106 eV
▸ S54 A2 0.000 8.160 eV
▸ S55 A2 0.000 8.202 eV
▸ S56 B2 0.000 8.213 eV
▸ S57 A1 0.009 8.239 eV
▸ S58 A2 0.000 8.257 eV
▸ S59 B2 0.000 8.261 eV
▸ S60 A2 0.000 8.298 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -22993.96

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2025-11-21 09:33:24

Added 2026-09-10 20:28:06

Legacy ID None

System

Full Name Heptacyclo[13.6.1.04,21.06,19.09,18.012,17.016,20]docosa-1(22),4(21),5,7,9(18),10,12(17),13,15,19-decaene

Short Name CID10891125

Formula C22H12

Mass 276.3 u

Point Group C2v

Orientation zx

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
1460 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ABSORPTION SPECTRUM