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

AREDUY

Creators

  • 1. University of Strathclyde

Description

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

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Additional details

Related works

Is supplement to
Journal article: 10.1039/C6TC01886F (DOI)

Domain Specific Metadata

 

Excited States Properties

Property Value
E(S1) SA-CASSCF / eV 5.377
E(S2) SA-CASSCF / eV 5.408
E(T1) SA-CASSCF / eV 2.731
E(T2) SA-CASSCF / eV 2.956
f(S1) SA-CASSCF 2.031458955
f(S2) SA-CASSCF 0.003483756
E(S1) SC-NEVPT2 / eV 2.879
E(S2) SC-NEVPT2 / eV 4.904
E(T1) SC-NEVPT2 / eV 2.564
E(T2) SC-NEVPT2 / eV 2.793
f(S1) SC-NEVPT2 1.087587396
f(S2) SC-NEVPT2 0.003159556

Molecule Identifiers

Property Value
CCDC ID AREDUY
SMILES N#CC(=Cc1ccc(cc1)N(c1ccccc1)c1ccccc1)c1ccc(cc1)C(=Cc1ccc(cc1)N(c1ccccc1)c1ccccc1)C#N
InChI InChI=1S/C48H34N4/c49-35-41(33-37-21-29-47(30-22-37)51(43-13-5-1-6-14-43)44-15-7-2-8-16-44)39-25-27-40(28-26-39)42(36-50)34-38-23-31-48(32-24-38)52(45-17-9-3-10-18-45)46-19-11-4-12-20-46/h1-34H
Molecular Formula C48 H34 N4
CCDC URL https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=AREDUY&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*