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

KUZFAO

Creators

  • 1. University of Strathclyde

Description

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

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Additional details

Related works

Is supplement to
Journal article: 10.1002/ejoc.201501182 (DOI)

Domain Specific Metadata

 

Excited States Properties

Property Value
E(S1) SA-CASSCF / eV 2.699
E(S2) SA-CASSCF / eV 3.458
E(T1) SA-CASSCF / eV 1.391
E(T2) SA-CASSCF / eV 2.27
f(S1) SA-CASSCF 0.00155194
f(S2) SA-CASSCF 0.615540807
E(S1) SC-NEVPT2 / eV 1.757
E(S2) SC-NEVPT2 / eV 2.338
E(T1) SC-NEVPT2 / eV 1.221
E(T2) SC-NEVPT2 / eV 2.065
f(S1) SC-NEVPT2 0.001344547
f(S2) SC-NEVPT2 0.312696982

Molecule Identifiers

Property Value
CCDC ID KUZFAO
SMILES COc1ccc(cc1)C1=C2NC(=C(c3ccc(cc3)N(=O)=O)C3=NC(=C(C4=CC=C(O4)C(=C(C)C4=CC=C1O4)C)c1ccc(OC)cc1)C=C3)C=C2
InChI InChI=1S/C43H33N3O6/c1-25-26(2)38-22-24-40(52-38)43(29-9-15-32(50-4)16-10-29)36-20-18-34(45-36)41(27-5-11-30(12-6-27)46(47)48)33-17-19-35(44-33)42(39-23-21-37(25)51-39)28-7-13-31(49-3)14-8-28/h5-24,44H,1-4H3
Molecular Formula C43 H33 N3 O6
CCDC URL https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=KUZFAO&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*