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

KIGVAZ

Creators

  • 1. University of Strathclyde

Description

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

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Additional details

Related works

Is supplement to
Journal article: 10.1002/chem.201301819 (DOI)

Domain Specific Metadata

 

Excited States Properties

Property Value
E(S1) SA-CASSCF / eV 4.899
E(S2) SA-CASSCF / eV 6.369
E(T1) SA-CASSCF / eV 3.488
E(T2) SA-CASSCF / eV 3.877
f(S1) SA-CASSCF 0.279961051
f(S2) SA-CASSCF 0.105442707
E(S1) SC-NEVPT2 / eV 2.319
E(S2) SC-NEVPT2 / eV 2.93
E(T1) SC-NEVPT2 / eV 2.605
E(T2) SC-NEVPT2 / eV 3.352
f(S1) SC-NEVPT2 0.167399501
f(S2) SC-NEVPT2 0.03839094

Molecule Identifiers

Property Value
CCDC ID KIGVAZ
SMILES CCOC(=O)c1ccc(SC2=C(Sc3ccc(cc3)C(=O)OCC)SC(S2)=C2SC(=C(Sc3ccc(cc3)C(=O)OCC)S2)Sc2ccc(cc2)C(=O)OCC)cc1
InChI InChI=1S/C42H36O8S8/c1-5-47-33(43)25-9-17-29(18-10-25)51-37-38(52-30-19-11-26(12-20-30)34(44)48-6-2)56-41(55-37)42-57-39(53-31-21-13-27(14-22-31)35(45)49-7-3)40(58-42)54-32-23-15-28(16-24-32)36(46)50-8-4/h9-24H,5-8H2,1-4H3
Molecular Formula C42 H36 O8 S8
CCDC URL https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=KIGVAZ&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*