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

BARCEF

Creators

  • 1. University of Strathclyde

Description

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

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Additional details

Related works

Is supplement to
Journal article: 10.1039/C6TC04994J (DOI)

Domain Specific Metadata

 

Excited States Properties

Property Value
E(S1) SA-CASSCF / eV 4.12
E(S2) SA-CASSCF / eV 4.257
E(T1) SA-CASSCF / eV 3.916
E(T2) SA-CASSCF / eV 4.078
f(S1) SA-CASSCF 0.025476591
f(S2) SA-CASSCF 0.023457457
E(S1) SC-NEVPT2 / eV 3.225
E(S2) SC-NEVPT2 / eV 3.446
E(T1) SC-NEVPT2 / eV 3.273
E(T2) SC-NEVPT2 / eV 3.426
f(S1) SC-NEVPT2 0.021307698
f(S2) SC-NEVPT2 0.017768002

Molecule Identifiers

Property Value
CCDC ID BARCEF
SMILES Fc1ccc2c3ccccn+ 3B- (c3ccc(cc3)N(c3ccccc3)c3ccccc3)(c3ccc(cc3)N(c3ccccc3)c3ccccc3)c2c1
InChI InChI=1S/C47H35BFN3/c49-38-28-33-45-46(35-38)48(50-34-14-13-23-47(45)50,36-24-29-43(30-25-36)51(39-15-5-1-6-16-39)40-17-7-2-8-18-40)37-26-31-44(32-27-37)52(41-19-9-3-10-20-41)42-21-11-4-12-22-42/h1-35H
Molecular Formula C47 H35 B1 F1 N3
CCDC URL https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=BARCEF&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*