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

BMFYBF01

Creators

  • 1. University of Strathclyde

Description

Excited state energies, ORCA output file and optimised ground state geometry of BMFYBF01. Full dataset available here: BenchmarkSet1500.csv.

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Additional details

Related works

Is supplement to
Journal article: 10.1002/ejoc.200600905 (DOI)

Domain Specific Metadata

 

Excited States Properties

Property Value
E(S1) SA-CASSCF / eV 5.215
E(S2) SA-CASSCF / eV 5.327
E(T1) SA-CASSCF / eV 2.33
E(T2) SA-CASSCF / eV 4.367
f(S1) SA-CASSCF 0.396244582
f(S2) SA-CASSCF 0.549857875
E(S1) SC-NEVPT2 / eV 3.738
E(S2) SC-NEVPT2 / eV 3.916
E(T1) SC-NEVPT2 / eV 2.12
E(T2) SC-NEVPT2 / eV 4.221
f(S1) SC-NEVPT2 0.297539019
f(S2) SC-NEVPT2 0.385846441

Molecule Identifiers

Property Value
CCDC ID BMFYBF01
SMILES BrC=C1C(C(Br)C21c1ccccc1c1ccccc21)=C1c2ccccc2c2ccccc12
InChI InChI=1S/C30H18Br2/c31-17-26-28(27-22-13-3-1-9-18(22)19-10-2-4-14-23(19)27)29(32)30(26)24-15-7-5-11-20(24)21-12-6-8-16-25(21)30/h1-17,29H
Molecular Formula C30 H18 Br2
CCDC URL https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=BMFYBF01&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*