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

FONXAJ

Creators

  • 1. University of Strathclyde

Description

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

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Additional details

Related works

Is supplement to
Journal article: 10.1039/C4TC02170C (DOI)

Domain Specific Metadata

 

Excited States Properties

Property Value
E(S1) SA-CASSCF / eV 3.12
E(S2) SA-CASSCF / eV 3.923
E(T1) SA-CASSCF / eV 1.262
E(T2) SA-CASSCF / eV 2.85
f(S1) SA-CASSCF 0.0
f(S2) SA-CASSCF 1.26786231
E(S1) SC-NEVPT2 / eV 2.066
E(S2) SC-NEVPT2 / eV 3.022
E(T1) SC-NEVPT2 / eV 1.358
E(T2) SC-NEVPT2 / eV 2.777
f(S1) SC-NEVPT2 0.0
f(S2) SC-NEVPT2 0.667633032

Molecule Identifiers

Property Value
CCDC ID FONXAJ
SMILES CCCCC(CC)CN1C(=O)C(C2=C1C=C(S2)C1=Cc2ccccc2O1)=C1C(=O)N(CC(CC)CCCC)C2=C1SC(=C2)C1=Cc2ccccc2O1
InChI InChI=1S/C44H46N2O4S2/c1-5-9-15-27(7-3)25-45-31-23-37(35-21-29-17-11-13-19-33(29)49-35)51-41(31)39(43(45)47)40-42-32(46(44(40)48)26-28(8-4)16-10-6-2)24-38(52-42)36-22-30-18-12-14-20-34(30)50-36/h11-14,17-24,27-28H,5-10,15-16,25-26H2,1-4H3
Molecular Formula C44 H46 N2 O4 S2
CCDC URL https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=FONXAJ&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*