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

BEXFOC

Creators

  • 1. University of Strathclyde

Description

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

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Additional details

Related works

Is supplement to
Journal article: 10.1002/adfm.201800051 (DOI)

Domain Specific Metadata

 

Excited States Properties

Property Value
E(S1) SA-CASSCF / eV 3.966
E(S2) SA-CASSCF / eV 5.881
E(T1) SA-CASSCF / eV 3.858
E(T2) SA-CASSCF / eV 3.954
f(S1) SA-CASSCF 0.000159084
f(S2) SA-CASSCF 0.011862506
E(S1) SC-NEVPT2 / eV 3.035
E(S2) SC-NEVPT2 / eV 4.129
E(T1) SC-NEVPT2 / eV 3.071
E(T2) SC-NEVPT2 / eV 3.727
f(S1) SC-NEVPT2 0.000121743
f(S2) SC-NEVPT2 0.008328375

Molecule Identifiers

Property Value
CCDC ID BEXFOC
SMILES CC1(C)c2ccccc2N(c2ccccc12)c1c(F)c(C#N)c2Oc3ccc4ccccc4c3c3c(Oc2c1C#N)ccc1ccccc31
InChI InChI=1S/C43H26FN3O2/c1-43(2)31-15-7-9-17-33(31)47(34-18-10-8-16-32(34)43)40-30(24-46)42-41(29(23-45)39(40)44)48-35-21-19-25-11-3-5-13-27(25)37(35)38-28-14-6-4-12-26(28)20-22-36(38)49-42/h3-22H,1-2H3
Molecular Formula C43 H26 F1 N3 O2
CCDC URL https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=BEXFOC&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*