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

XEPKEL

Creators

  • 1. University of Strathclyde

Description

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

Files

Files (159.3 MB)

Name Size Download all
md5:19ab1594174e5650ca6fca9cc8255bc3
159.3 MB Download
md5:0c58d7032b28ad384d12afce49fe3e72
4.0 kB Download

Additional details

Related works

Is supplement to
Journal article: 10.1002/ejoc.201701016 (DOI)

Domain Specific Metadata

 

Excited States Properties

Property Value
E(S1) SA-CASSCF / eV 4.374
E(S2) SA-CASSCF / eV 4.483
E(T1) SA-CASSCF / eV 2.793
E(T2) SA-CASSCF / eV 2.861
f(S1) SA-CASSCF 0.745239378
f(S2) SA-CASSCF 1.155877928
E(S1) SC-NEVPT2 / eV 2.839
E(S2) SC-NEVPT2 / eV 2.844
E(T1) SC-NEVPT2 / eV 2.545
E(T2) SC-NEVPT2 / eV 2.554
f(S1) SC-NEVPT2 0.483665736
f(S2) SC-NEVPT2 0.733381558

Molecule Identifiers

Property Value
CCDC ID XEPKEL
SMILES FB- 1(F)N2C=CC=C2C(=C2C=CC=N+ 12)N1CCOCCOCCN(CCOCCOCC1)C1=C2C=CC=N+ 2B- (F)(F)N2C=CC=C12
InChI InChI=1S/C30H36B2F4N6O4/c33-31(34)39-9-1-5-25(39)29(26-6-2-10-40(26)31)37-13-17-43-21-23-45-19-15-38(16-20-46-24-22-44-18-14-37)30-27-7-3-11-41(27)32(35,36)42-12-4-8-28(30)42/h1-12H,13-24H2
Molecular Formula C30 H36 B2 F4 N6 O4
CCDC URL https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=XEPKEL&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*