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

FAZLEX

Creators

  • 1. University of Strathclyde

Description

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

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Additional details

Related works

Is supplement to
Journal article: 10.1016/S0022-2860(98)00401-3 (DOI)

Domain Specific Metadata

 

Excited States Properties

Property Value
E(S1) SA-CASSCF / eV 4.926
E(S2) SA-CASSCF / eV 5.472
E(T1) SA-CASSCF / eV 3.317
E(T2) SA-CASSCF / eV 4.418
f(S1) SA-CASSCF 0.389995661
f(S2) SA-CASSCF 1.277302438
E(S1) SC-NEVPT2 / eV 4.13
E(S2) SC-NEVPT2 / eV 4.157
E(T1) SC-NEVPT2 / eV 3.07
E(T2) SC-NEVPT2 / eV 3.894
f(S1) SC-NEVPT2 0.329142164
f(S2) SC-NEVPT2 0.964022749

Molecule Identifiers

Property Value
CCDC ID FAZLEX
SMILES CCCCCCOc1ccc(cc1)C#Cc1ccc(cc1NC(=O)CCC)N(=O)=O
InChI InChI=1S/C24H28N2O4/c1-3-5-6-7-17-30-22-15-10-19(11-16-22)9-12-20-13-14-21(26(28)29)18-23(20)25-24(27)8-4-2/h10-11,13-16,18H,3-8,17H2,1-2H3,(H,25,27)
Molecular Formula C24 H28 N2 O4
CCDC URL https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=FAZLEX&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*