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

NEQYAL

Creators

  • 1. University of Strathclyde

Description

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

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Additional details

Related works

Is supplement to
Journal article: 10.1107/S1600536812050532 (DOI)

Domain Specific Metadata

 

Excited States Properties

Property Value
E(S1) SA-CASSCF / eV 3.559
E(S2) SA-CASSCF / eV 5.07
E(T1) SA-CASSCF / eV 2.015
E(T2) SA-CASSCF / eV 4.064
f(S1) SA-CASSCF 1.645096977
f(S2) SA-CASSCF 0.198038241
E(S1) SC-NEVPT2 / eV 1.926
E(S2) SC-NEVPT2 / eV 3.424
E(T1) SC-NEVPT2 / eV 1.548
E(T2) SC-NEVPT2 / eV 3.02
f(S1) SC-NEVPT2 0.890270122
f(S2) SC-NEVPT2 0.133736032

Molecule Identifiers

Property Value
CCDC ID NEQYAL
SMILES CN1C=CC(C=C1)=C(CCOC(=O)c1cc(OCc2ccccc2)cc(OCc2ccccc2)c1)C=CC1=C(C#N)C(OC21CCCCC2)=C(C#N)C#N
InChI InChI=1S/C45H40N4O5/c1-49-22-17-36(18-23-49)35(15-16-42-41(30-48)43(38(28-46)29-47)54-45(42)20-9-4-10-21-45)19-24-51-44(50)37-25-39(52-31-33-11-5-2-6-12-33)27-40(26-37)53-32-34-13-7-3-8-14-34/h2-3,5-8,11-18,22-23,25-27H,4,9-10,19-21,24,31-32H2,1H3
Molecular Formula C45 H40 N4 O5
CCDC URL https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=NEQYAL&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*