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

FOWNEK

Creators

  • 1. University of Strathclyde

Description

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

Files

Files (65.4 MB)

Name Size Download all
md5:88b6d9be266dd20e342ed18a0c2c52a5
65.4 MB Download
md5:5c160532f9cba67f5f799639fa8e500d
2.5 kB Download

Additional details

Domain Specific Metadata

 

Excited States Properties

Property Value
E(S1) SA-CASSCF / eV 5.079
E(S2) SA-CASSCF / eV 5.641
E(T1) SA-CASSCF / eV 3.313
E(T2) SA-CASSCF / eV 4.224
f(S1) SA-CASSCF 0.025352127
f(S2) SA-CASSCF 0.855128725
E(S1) SC-NEVPT2 / eV 3.744
E(S2) SC-NEVPT2 / eV 3.838
E(T1) SC-NEVPT2 / eV 3.015
E(T2) SC-NEVPT2 / eV 4.155
f(S1) SC-NEVPT2 0.019160911
f(S2) SC-NEVPT2 0.567510316

Molecule Identifiers

Property Value
CCDC ID FOWNEK
SMILES COC(=O)C1C2N(N=CC3=C(C)NC(=C23)C)C(=C1C(=O)OC)C(=O)c1ccccc1
InChI InChI=1S/C22H21N3O5/c1-11-14-10-23-25-18(15(14)12(2)24-11)16(21(27)29-3)17(22(28)30-4)19(25)20(26)13-8-6-5-7-9-13/h5-10,16,18,24H,1-4H3
Molecular Formula C22 H21 N3 O5
CCDC URL https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=FOWNEK&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*