BenchmarkSet1500
Published April 29, 2026 | Version v1.0
Dataset Open

TPDTPY

Creators

  • 1. University of Strathclyde

Description

Excited state energies, ORCA output file and optimised ground state geometry of TPDTPY. Full dataset available here: BenchmarkSet1500.csv.

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Additional details

Related works

Is supplement to
Journal article: 10.1107/S0567740880005110 (DOI)

Domain Specific Metadata

 

Excited States Properties

Property Value
E(S1) SA-CASSCF / eV 4.418
E(S2) SA-CASSCF / eV 4.693
E(T1) SA-CASSCF / eV 2.188
E(T2) SA-CASSCF / eV 3.093
f(S1) SA-CASSCF 0.028847913
f(S2) SA-CASSCF 3.97e-07
E(S1) SC-NEVPT2 / eV 2.68
E(S2) SC-NEVPT2 / eV 3.362
E(T1) SC-NEVPT2 / eV 1.841
E(T2) SC-NEVPT2 / eV 2.645
f(S1) SC-NEVPT2 0.01750036
f(S2) SC-NEVPT2 2.85e-07

Molecule Identifiers

Property Value
CCDC ID TPDTPY
SMILES S1C(=CC(C=C1c1ccccc1)=C1C=C(SC(=C1)c1ccccc1)c1ccccc1)c1ccccc1
InChI InChI=1S/C34H24S2/c1-5-13-25(14-6-1)31-21-29(22-32(35-31)26-15-7-2-8-16-26)30-23-33(27-17-9-3-10-18-27)36-34(24-30)28-19-11-4-12-20-28/h1-24H
Molecular Formula C34 H24 S2
CCDC URL https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=TPDTPY&DatabaseToSearch=Published

Electronic Structure Methodology

Property Value
Electronic structure methodology SA-CASSCF
Correlation method SC-NEVPT2
Active Space 8,8
Basis Set Def2-TZVP
Excited State Software ORCA
Ground state functional B3LYP
Ground state basis set 6-31G*