Hexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaene (C21H12) - excitons of #1634

CAM-B3LYP def2-TZVP 60 roots Orbitals Excitons

TRANSITIONS

MOMENTUM SPACE (Ekin = 30 eV)

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EXCITONS / HOLES

▸ S1 B2 0.518 3.422 eV
▸ S2 B2 0.005 4.011 eV
▸ S3 A1 0.005 4.360 eV
▸ S4 B2 0.004 4.601 eV
▸ S5 B2 0.021 4.936 eV
▸ S6 A1 0.001 4.987 eV
▸ S7 A1 0.007 5.242 eV
▸ S8 B2 0.022 5.304 eV
▸ S9 A1 0.727 5.740 eV
▸ S10 B2 0.000 5.956 eV
▸ S11 A1 0.008 6.212 eV
▸ S12 B1 0.000 6.279 eV
▸ S13 B2 0.354 6.308 eV
▸ S14 A2 0.000 6.338 eV
▸ S15 A1 0.212 6.401 eV
▸ S16 A1 0.015 6.501 eV
▸ S17 A2 0.000 6.518 eV
▸ S18 A2 0.000 6.547 eV
▸ S19 B2 0.033 6.684 eV
▸ S20 A1 0.008 6.690 eV
▸ S21 B1 0.000 6.696 eV
▸ S22 B2 0.469 6.822 eV
▸ S23 B2 0.314 6.845 eV
▸ S24 A2 0.000 6.952 eV
▸ S25 A1 0.034 6.976 eV
▸ S26 B2 0.115 6.995 eV
▸ S27 B1 0.000 7.085 eV
▸ S28 B1 0.004 7.098 eV
▸ S29 A1 0.104 7.144 eV
▸ S30 A1 0.363 7.186 eV
▸ S31 B2 0.238 7.188 eV
▸ S32 A1 0.023 7.256 eV
▸ S33 B2 0.005 7.289 eV
▸ S34 A2 0.000 7.362 eV
▸ S35 A1 2.305 7.392 eV
▸ S36 B2 0.620 7.400 eV
▸ S37 B1 0.000 7.435 eV
▸ S38 A2 0.000 7.487 eV
▸ S39 A1 0.004 7.513 eV
▸ S40 B1 0.001 7.549 eV
▸ S41 A2 0.000 7.639 eV
▸ S42 B2 0.646 7.640 eV
▸ S43 B1 0.003 7.691 eV
▸ S44 A2 0.000 7.702 eV
▸ S45 A1 0.003 7.865 eV
▸ S46 A2 0.000 7.883 eV
▸ S47 A2 0.000 7.895 eV
▸ S48 B1 0.000 7.937 eV
▸ S49 B1 0.000 7.973 eV
▸ S50 A2 0.000 7.984 eV
▸ S51 B1 0.008 7.995 eV
▸ S52 A2 0.000 8.011 eV
▸ S53 B1 0.004 8.064 eV
▸ S54 A2 0.000 8.091 eV
▸ S55 B1 0.002 8.212 eV
▸ S56 A2 0.000 8.224 eV
▸ S57 A1 0.000 8.359 eV
▸ S58 A2 0.000 8.374 eV
▸ S59 B1 0.005 8.400 eV
▸ S60 B1 0.001 8.442 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -21959.84

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2025-11-21 09:33:24

Added 2026-09-10 21:10:50

Legacy ID None

System

Full Name Hexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaene

Short Name cyclopenta[ghi]perylene

Formula C21H12

Mass 264.3 u

Point Group C2v

Orientation yz

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
1634 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ABSORPTION SPECTRUM