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

ITEZIQ

Creators

  • 1. University of Strathclyde

Description

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

Files

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Additional details

Related works

Is supplement to
Journal article: 10.1039/b316243p (DOI)

Domain Specific Metadata

 

Excited States Properties

Property Value
E(S1) SA-CASSCF / eV 5.054
E(S2) SA-CASSCF / eV 5.441
E(T1) SA-CASSCF / eV 3.07
E(T2) SA-CASSCF / eV 3.339
f(S1) SA-CASSCF 0.926828336
f(S2) SA-CASSCF 0.02188282
E(S1) SC-NEVPT2 / eV 2.505
E(S2) SC-NEVPT2 / eV 2.939
E(T1) SC-NEVPT2 / eV 2.777
E(T2) SC-NEVPT2 / eV 2.824
f(S1) SC-NEVPT2 0.459431034
f(S2) SC-NEVPT2 0.011820226

Molecule Identifiers

Property Value
CCDC ID ITEZIQ
SMILES CC(C)(C)c1ccc(cc1)C1=NN=C(O1)c1ccc(cc1)C#CC1=CSC(S1)=C1SC=C(S1)C#Cc1ccc(cc1)C1=NN=C(O1)c1ccc(cc1)C(C)(C)C
InChI InChI=1S/C46H36N4O2S4/c1-45(2,3)35-21-17-33(18-22-35)41-49-47-39(51-41)31-13-7-29(8-14-31)11-25-37-27-53-43(55-37)44-54-28-38(56-44)26-12-30-9-15-32(16-10-30)40-48-50-42(52-40)34-19-23-36(24-20-34)46(4,5)6/h7-10,13-24,27-28H,1-6H3
Molecular Formula C46 H36 N4 O2 S4
CCDC URL https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=ITEZIQ&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*