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

WOKPIX

Creators

  • 1. University of Strathclyde

Description

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

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Additional details

Related works

Is supplement to
Journal article: 10.1002/asia.201402385 (DOI)

Domain Specific Metadata

 

Excited States Properties

Property Value
E(S1) SA-CASSCF / eV 4.681
E(S2) SA-CASSCF / eV 5.953
E(T1) SA-CASSCF / eV 3.534
E(T2) SA-CASSCF / eV 4.392
f(S1) SA-CASSCF 0.020884094
f(S2) SA-CASSCF 0.125985912
E(S1) SC-NEVPT2 / eV 2.733
E(S2) SC-NEVPT2 / eV 2.861
E(T1) SC-NEVPT2 / eV 2.69
E(T2) SC-NEVPT2 / eV 3.325
f(S1) SC-NEVPT2 0.01276479
f(S2) SC-NEVPT2 0.057841675

Molecule Identifiers

Property Value
CCDC ID WOKPIX
SMILES C1CSC2=C(S1)SC(S2)=C1SC(=C(SCc2cc(nc(c2)N2C=CC=N2)N2C=CC=N2)S1)SCc1cc(nc(c1)N1C=CC=N1)N1C=CC=N1
InChI InChI=1S/C32H24N10S8/c1-5-33-39(9-1)23-15-21(16-24(37-23)40-10-2-6-34-40)19-45-29-30(50-32(49-29)31-47-27-28(48-31)44-14-13-43-27)46-20-22-17-25(41-11-3-7-35-41)38-26(18-22)42-12-4-8-36-42/h1-12,15-18H,13-14,19-20H2
Molecular Formula C32 H24 N10 S8
CCDC URL https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=WOKPIX&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*