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

REDLUI

Creators

  • 1. University of Strathclyde

Description

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

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Additional details

Related works

Is supplement to
Journal article: 10.1016/j.tet.2006.01.098 (DOI)

Domain Specific Metadata

 

Excited States Properties

Property Value
E(S1) SA-CASSCF / eV 4.285
E(S2) SA-CASSCF / eV 4.63
E(T1) SA-CASSCF / eV 3.825
E(T2) SA-CASSCF / eV 3.953
f(S1) SA-CASSCF 0.089120019
f(S2) SA-CASSCF 0.012213348
E(S1) SC-NEVPT2 / eV 2.93
E(S2) SC-NEVPT2 / eV 2.949
E(T1) SC-NEVPT2 / eV 2.783
E(T2) SC-NEVPT2 / eV 2.931
f(S1) SC-NEVPT2 0.060937209
f(S2) SC-NEVPT2 0.007777767

Molecule Identifiers

Property Value
CCDC ID REDLUI
SMILES CCCCCCCCCCSC1=C(SCCCCCCCCCC)SC(S1)=C1Sc2cc(C#N)c(cc2S1)C#N
InChI InChI=1S/C32H44N2S6/c1-3-5-7-9-11-13-15-17-19-35-29-30(36-20-18-16-14-12-10-8-6-4-2)40-32(39-29)31-37-27-21-25(23-33)26(24-34)22-28(27)38-31/h21-22H,3-20H2,1-2H3
Molecular Formula C32 H44 N2 S6
CCDC URL https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=REDLUI&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*