Tetracyclo[6.6.2.04,15.011,16]hexadeca-1(14),2,4,6,8,10,12,15-octaene (C16H10) - #1668

CAM-B3LYP def2-TZVP q = 0 2S+1 = 1 Orbitals Excitons

REAL SPACE

MOMENTUM SPACE (Ekin = 30 eV)

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ORBITALS

LUMO+3 B1g 0 2.233 eV
LUMO+2 B2u 0 -0.174 eV
LUMO+1 Au 0 -0.658 eV
LUMO ● B3g 0 -1.259 eV
HOMO ● B1g 2 -6.414 eV
HOMO-1 B3g 2 -7.020 eV
HOMO-2 B2u 2 -8.822 eV
HOMO-3 Au 2 -9.344 eV
HOMO-4 B2u 2 -10.028 eV
HOMO-5 B2g 2 -10.493 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -16741.05

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2025-11-21 09:33:24

Added 2026-09-10 21:20:33

Legacy ID None

System

Full Name Tetracyclo[6.6.2.04,15.011,16]hexadeca-1(14),2,4,6,8,10,12,15-octaene

Short Name dicyclopenta[ef,kl]heptalene

Formula C16H10

Mass 202.3 u

Point Group D2h

Orientation xz

Geometry

Substrate

Light

Energy Mode
Polarization
Handedness

Momentum Space

k-Path

Detector

Real Space

Spectrum

Broadening
Energy Axis
Peak Scaling

Units

Energy Unit

Atoms

Visibility

Orbital

Intensity Scale
Lobe Colours
Density

Scene

Hemisphere
ID XC Functional Basis Set Code Charge Spin Casida Legacy
1668 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM