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

OHOJAW

Creators

  • 1. University of Strathclyde

Description

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

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Additional details

Related works

Is supplement to
Journal article: 10.1002/anie.200351056 (DOI)

Domain Specific Metadata

 

Excited States Properties

Property Value
E(S1) SA-CASSCF / eV 2.914
E(S2) SA-CASSCF / eV 3.674
E(T1) SA-CASSCF / eV 2.849
E(T2) SA-CASSCF / eV 3.53
f(S1) SA-CASSCF 0.001088921
f(S2) SA-CASSCF 0.292830907
E(S1) SC-NEVPT2 / eV 3.187
E(S2) SC-NEVPT2 / eV 3.306
E(T1) SC-NEVPT2 / eV 3.136
E(T2) SC-NEVPT2 / eV 3.195
f(S1) SC-NEVPT2 0.001191046
f(S2) SC-NEVPT2 0.263536239

Molecule Identifiers

Property Value
CCDC ID OHOJAW
SMILES c1ccc(cc1)B(C=P(c1ccccc1)(c1ccccc1)c1ccccc1)C=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChI InChI=1S/C44H37BP2/c1-8-22-38(23-9-1)45(36-46(39-24-10-2-11-25-39,40-26-12-3-13-27-40)41-28-14-4-15-29-41)37-47(42-30-16-5-17-31-42,43-32-18-6-19-33-43)44-34-20-7-21-35-44/h1-37H
Molecular Formula C44 H37 B1 P2
CCDC URL https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=OHOJAW&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*