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

FEKSIX

Creators

  • 1. University of Strathclyde

Description

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

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Additional details

Domain Specific Metadata

 

Excited States Properties

Property Value
E(S1) SA-CASSCF / eV 7.24
E(S2) SA-CASSCF / eV 7.393
E(T1) SA-CASSCF / eV 4.573
E(T2) SA-CASSCF / eV 4.591
f(S1) SA-CASSCF 0.252202225
f(S2) SA-CASSCF 0.201567185
E(S1) SC-NEVPT2 / eV 5.333
E(S2) SC-NEVPT2 / eV 5.438
E(T1) SC-NEVPT2 / eV 4.4
E(T2) SC-NEVPT2 / eV 4.414
f(S1) SC-NEVPT2 0.185783698
f(S2) SC-NEVPT2 0.148258818

Molecule Identifiers

Property Value
CCDC ID FEKSIX
SMILES C1C2CC3CC1CB- (C2)(C3)CP+ (c1ccccc1)(c1ccccc1)c1ccccc1
InChI InChI=1S/C28H32BP/c1-4-10-26(11-5-1)30(27-12-6-2-7-13-27,28-14-8-3-9-15-28)22-29-19-23-16-24(20-29)18-25(17-23)21-29/h1-15,23-25H,16-22H2
Molecular Formula C28 H32 B1 P1
CCDC URL https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=FEKSIX&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*