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

HEXBIX

Creators

  • 1. University of Strathclyde

Description

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

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Additional details

Related works

Is supplement to
Journal article: 10.1021/om300715a (DOI)

Domain Specific Metadata

 

Excited States Properties

Property Value
E(S1) SA-CASSCF / eV 2.455
E(S2) SA-CASSCF / eV 2.982
E(T1) SA-CASSCF / eV 2.391
E(T2) SA-CASSCF / eV 2.833
f(S1) SA-CASSCF 0.007318229
f(S2) SA-CASSCF 0.091634784
E(S1) SC-NEVPT2 / eV 3.395
E(S2) SC-NEVPT2 / eV 3.755
E(T1) SC-NEVPT2 / eV 3.37
E(T2) SC-NEVPT2 / eV 3.717
f(S1) SC-NEVPT2 0.010121498
f(S2) SC-NEVPT2 0.115366978

Molecule Identifiers

Property Value
CCDC ID HEXBIX
SMILES C(P(c1ccccc1)c1ccccc1)P(c1ccccc1)(c1ccccc1)=C1C=Cc2ccccc12
InChI InChI=1S/C34H28P2/c1-5-16-29(17-6-1)35(30-18-7-2-8-19-30)27-36(31-20-9-3-10-21-31,32-22-11-4-12-23-32)34-26-25-28-15-13-14-24-33(28)34/h1-26H,27H2
Molecular Formula C34 H28 P2
CCDC URL https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=HEXBIX&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*