Di(azulen-1-yl)methanone (C21H14O) - excitons of #1635

CAM-B3LYP def2-TZVP 60 roots Orbitals Excitons

TRANSITIONS

MOMENTUM SPACE (Ekin = 30 eV)

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EXCITONS / HOLES

▸ S1 A 0.008 2.636 eV
▸ S2 B 0.013 2.645 eV
▸ S3 B 0.461 3.628 eV
▸ S4 A 0.002 3.750 eV
▸ S5 A 0.002 3.928 eV
▸ S6 B 0.013 4.147 eV
▸ S7 A 0.001 4.151 eV
▸ S8 B 0.777 4.426 eV
▸ S9 A 0.010 4.518 eV
▸ S10 B 0.064 4.573 eV
▸ S11 A 0.000 4.633 eV
▸ S12 B 0.116 4.767 eV
▸ S13 A 0.069 4.851 eV
▸ S14 B 1.027 5.210 eV
▸ S15 A 0.002 5.322 eV
▸ S16 B 0.041 5.327 eV
▸ S17 B 0.201 5.480 eV
▸ S18 A 0.368 5.583 eV
▸ S19 B 0.020 5.722 eV
▸ S20 A 0.065 5.747 eV
▸ S21 B 0.368 6.018 eV
▸ S22 A 0.050 6.139 eV
▸ S23 B 0.014 6.278 eV
▸ S24 A 0.000 6.280 eV
▸ S25 A 0.007 6.343 eV
▸ S26 B 0.290 6.492 eV
▸ S27 A 0.018 6.557 eV
▸ S28 B 0.008 6.570 eV
▸ S29 A 0.010 6.580 eV
▸ S30 B 0.118 6.678 eV
▸ S31 B 0.035 6.737 eV
▸ S32 A 0.003 6.739 eV
▸ S33 A 0.907 6.842 eV
▸ S34 B 0.011 6.889 eV
▸ S35 A 0.027 6.907 eV
▸ S36 A 0.042 7.103 eV
▸ S37 B 0.010 7.105 eV
▸ S38 B 0.352 7.177 eV
▸ S39 A 0.070 7.182 eV
▸ S40 A 0.002 7.333 eV
▸ S41 B 0.015 7.339 eV
▸ S42 A 0.099 7.363 eV
▸ S43 A 0.406 7.406 eV
▸ S44 B 0.032 7.409 eV
▸ S45 A 0.001 7.427 eV
▸ S46 B 0.339 7.450 eV
▸ S47 A 0.005 7.471 eV
▸ S48 B 0.058 7.480 eV
▸ S49 B 0.001 7.491 eV
▸ S50 A 0.088 7.545 eV
▸ S51 A 0.001 7.561 eV
▸ S52 B 0.001 7.583 eV
▸ S53 B 0.053 7.600 eV
▸ S54 B 0.014 7.635 eV
▸ S55 A 0.003 7.666 eV
▸ S56 A 0.001 7.763 eV
▸ S57 B 0.001 7.817 eV
▸ S58 B 0.020 7.822 eV
▸ S59 A 0.001 7.841 eV
▸ S60 B 0.009 7.907 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -24036.98

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2025-11-21 09:33:24

Added 2026-09-10 21:11:04

Legacy ID None

System

Full Name Di(azulen-1-yl)methanone

Short Name di(azulen-1-yl)methanone

Formula C21H14O

Mass 282.3 u

Point Group C2

Orientation xz

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
1635 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ABSORPTION SPECTRUM