Terrylene-tetracarboxylic-dianhydride (C34H12O6) - #1058

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 B3g 0 -0.898 eV
LUMO+2 B1u 0 -1.320 eV
LUMO+1 Au 0 -1.853 eV
LUMO ● B2g 0 -3.292 eV
HOMO ● Au 2 -7.102 eV
HOMO-1 B2g 2 -8.652 eV
HOMO-2 B3g 2 -9.268 eV
HOMO-3 B1u 2 -9.367 eV
HOMO-4 B3g 2 -9.483 eV
HOMO-5 B1u 2 -9.583 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -47724.89

Code Orca 6.1.0

Author Peter Puschnig

Date 2025-06-10 16:02:51

Added 2026-08-21 07:42:59

Legacy ID None

System

Full Name Terrylene-tetracarboxylic-dianhydride

Short Name TTCDA

Formula C34H12O6

Mass 516.5 u

Point Group D2h

Orientation yx

Geometry

Substrate

Light

Energy Mode
Polarization
Handedness

Momentum Space

k-Path

Detector

Real Space

Spectrum

Broadening
Energy Axis
Peak Scaling

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Energy Unit

Atoms

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Intensity Scale
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Scene

Hemisphere
ID XC Functional Basis Set Code Charge Spin Casida Legacy
276 B3LYP 6-31G* NWChem 0.0 0.0 277
773 cc-pVTZ NWChem 0.0 0.0
898 cc-pVTZ Orca 0.0 0.0
1058 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓
282 HSE06 6-31G* NWChem 0.0 0.0 283
279 PBE 6-31G* NWChem 0.0 0.0 280

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ENERGY SPECTRUM