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

ATITII

Creators

  • 1. University of Strathclyde

Description

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

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Additional details

Related works

Is supplement to
Journal article: 10.1016/j.dyepig.2016.08.051 (DOI)

Domain Specific Metadata

 

Excited States Properties

Property Value
E(S1) SA-CASSCF / eV 4.846
E(S2) SA-CASSCF / eV 4.91
E(T1) SA-CASSCF / eV 2.548
E(T2) SA-CASSCF / eV 3.507
f(S1) SA-CASSCF 2.527600902
f(S2) SA-CASSCF 0.11405419
E(S1) SC-NEVPT2 / eV 2.911
E(S2) SC-NEVPT2 / eV 4.332
E(T1) SC-NEVPT2 / eV 2.52
E(T2) SC-NEVPT2 / eV 3.2
f(S1) SC-NEVPT2 1.51807765
f(S2) SC-NEVPT2 0.100615488

Molecule Identifiers

Property Value
CCDC ID ATITII
SMILES CCCCN1C2=C(SC(=C2)c2ccc(cc2)N(c2ccccc2)c2ccccc2)C2=C1C=C(S2)c1ccc(cc1)N(c1ccccc1)c1ccccc1
InChI InChI=1S/C48H39N3S2/c1-2-3-32-49-43-33-45(35-24-28-41(29-25-35)50(37-16-8-4-9-17-37)38-18-10-5-11-19-38)52-47(43)48-44(49)34-46(53-48)36-26-30-42(31-27-36)51(39-20-12-6-13-21-39)40-22-14-7-15-23-40/h4-31,33-34H,2-3,32H2,1H3
Molecular Formula C48 H39 N3 S2
CCDC URL https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=ATITII&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*