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

WIYCEN

Creators

  • 1. University of Strathclyde

Description

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

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Additional details

Related works

Is supplement to
Journal article: 10.1016/j.tetlet.2007.11.095 (DOI)

Domain Specific Metadata

 

Excited States Properties

Property Value
E(S1) SA-CASSCF / eV 3.131
E(S2) SA-CASSCF / eV 4.552
E(T1) SA-CASSCF / eV 2.915
E(T2) SA-CASSCF / eV 3.022
f(S1) SA-CASSCF 0.000345305
f(S2) SA-CASSCF 0.421636867
E(S1) SC-NEVPT2 / eV 2.785
E(S2) SC-NEVPT2 / eV 3.629
E(T1) SC-NEVPT2 / eV 2.641
E(T2) SC-NEVPT2 / eV 2.732
f(S1) SC-NEVPT2 0.000307119
f(S2) SC-NEVPT2 0.336094355

Molecule Identifiers

Property Value
CCDC ID WIYCEN
SMILES CCCCN1C(=S)C2(N(Cc3ccccc3)c3ccccc3N2Cc2ccccc2)C(=C1CCc1ccccc1)C(=O)OC
InChI InChI=1S/C38H39N3O2S/c1-3-4-26-39-34(25-24-29-16-8-5-9-17-29)35(36(42)43-2)38(37(39)44)40(27-30-18-10-6-11-19-30)32-22-14-15-23-33(32)41(38)28-31-20-12-7-13-21-31/h5-23H,3-4,24-28H2,1-2H3
Molecular Formula C38 H39 N3 O2 S1
CCDC URL https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=WIYCEN&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*