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

QOJHUT

Creators

  • 1. University of Strathclyde

Description

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

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Additional details

Related works

Is supplement to
Journal article: 10.1002/zaac.200800298 (DOI)

Domain Specific Metadata

 

Excited States Properties

Property Value
E(S1) SA-CASSCF / eV 4.485
E(S2) SA-CASSCF / eV 4.696
E(T1) SA-CASSCF / eV 4.24
E(T2) SA-CASSCF / eV 4.607
f(S1) SA-CASSCF 0.000464557
f(S2) SA-CASSCF 0.046754481
E(S1) SC-NEVPT2 / eV 4.33
E(S2) SC-NEVPT2 / eV 4.543
E(T1) SC-NEVPT2 / eV 4.051
E(T2) SC-NEVPT2 / eV 4.463
f(S1) SC-NEVPT2 0.000448489
f(S2) SC-NEVPT2 0.045238842

Molecule Identifiers

Property Value
CCDC ID QOJHUT
SMILES CSe P(=NP(=Se )(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1
InChI InChI=1S/C25H23NP2Se2/c1-30-28(24-18-10-4-11-19-24,25-20-12-5-13-21-25)26-27(29,22-14-6-2-7-15-22)23-16-8-3-9-17-23/h2-21H,1H3
Molecular Formula C25 H23 N1 P2 Se2
CCDC URL https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=QOJHUT&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*