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

FOYNOY

Creators

  • 1. University of Strathclyde

Description

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

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Additional details

Related works

Is supplement to
Journal article: 10.1039/C5RA01682G (DOI)

Domain Specific Metadata

 

Excited States Properties

Property Value
E(S1) SA-CASSCF / eV 4.516
E(S2) SA-CASSCF / eV 5.127
E(T1) SA-CASSCF / eV 3.281
E(T2) SA-CASSCF / eV 3.318
f(S1) SA-CASSCF 0.961788479
f(S2) SA-CASSCF 0.000237835
E(S1) SC-NEVPT2 / eV 2.745
E(S2) SC-NEVPT2 / eV 2.772
E(T1) SC-NEVPT2 / eV 2.859
E(T2) SC-NEVPT2 / eV 2.886
f(S1) SC-NEVPT2 0.590457608
f(S2) SC-NEVPT2 0.000127318

Molecule Identifiers

Property Value
CCDC ID FOYNOY
SMILES CC(C)COc1ccccc1C(=O)Nc1cccc2C(=O)c3c(NC(=O)c4ccccc4OCC(C)C)cccc3C(=O)c12
InChI InChI=1S/C36H34N2O6/c1-21(2)19-43-29-17-7-5-11-23(29)35(41)37-27-15-9-13-25-31(27)33(39)26-14-10-16-28(32(26)34(25)40)38-36(42)24-12-6-8-18-30(24)44-20-22(3)4/h5-18,21-22H,19-20H2,1-4H3,(H,37,41)(H,38,42)
Molecular Formula C36 H34 N2 O6
CCDC URL https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=FOYNOY&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*