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

HUFREH

Creators

  • 1. University of Strathclyde

Description

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

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Additional details

Related works

Is supplement to
Journal article: 10.1039/C5OB00889A (DOI)

Domain Specific Metadata

 

Excited States Properties

Property Value
E(S1) SA-CASSCF / eV 2.315
E(S2) SA-CASSCF / eV 3.079
E(T1) SA-CASSCF / eV 1.949
E(T2) SA-CASSCF / eV 2.3
f(S1) SA-CASSCF 0.011912388
f(S2) SA-CASSCF 0.038371232
E(S1) SC-NEVPT2 / eV 3.057
E(S2) SC-NEVPT2 / eV 3.716
E(T1) SC-NEVPT2 / eV 1.943
E(T2) SC-NEVPT2 / eV 3.064
f(S1) SC-NEVPT2 0.01573263
f(S2) SC-NEVPT2 0.046303734

Molecule Identifiers

Property Value
CCDC ID HUFREH
SMILES FB- 1(F)N2C(=CC=C2C(=C2C=CC(=N+ 12)N1CCOCC1)c1ccccc1OS(=O)(=O)c1ccc(cc1N(=O)=O)N(=O)=O)c1ccccc1
InChI InChI=1S/C31H24BF2N5O8S/c33-32(34)36-24(21-6-2-1-3-7-21)11-12-25(36)31(26-13-15-30(37(26)32)35-16-18-46-19-17-35)23-8-4-5-9-28(23)47-48(44,45)29-14-10-22(38(40)41)20-27(29)39(42)43/h1-15,20H,16-19H2
Molecular Formula C31 H24 B1 F2 N5 O8 S1
CCDC URL https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=HUFREH&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*