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

KAXPUV

Creators

  • 1. University of Strathclyde

Description

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

Files

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Additional details

Related works

Is supplement to
Journal article: 10.1039/b508538a (DOI)

Domain Specific Metadata

 

Excited States Properties

Property Value
E(S1) SA-CASSCF / eV 5.107
E(S2) SA-CASSCF / eV 5.322
E(T1) SA-CASSCF / eV 3.339
E(T2) SA-CASSCF / eV 3.419
f(S1) SA-CASSCF 1.561636679
f(S2) SA-CASSCF 0.606965428
E(S1) SC-NEVPT2 / eV 2.957
E(S2) SC-NEVPT2 / eV 3.018
E(T1) SC-NEVPT2 / eV 2.682
E(T2) SC-NEVPT2 / eV 2.709
f(S1) SC-NEVPT2 0.90432521
f(S2) SC-NEVPT2 0.344162653

Molecule Identifiers

Property Value
CCDC ID KAXPUV
SMILES Oc1c(ccc2ccc3ccccc3c12)C=Nc1ccc2ccccc2c1c1c(ccc2ccccc12)N=Cc1ccc2ccc3ccccc3c2c1O
InChI InChI=1S/C50H32N2O2/c53-49-37(23-21-35-19-17-31-9-1-5-13-39(31)45(35)49)29-51-43-27-25-33-11-3-7-15-41(33)47(43)48-42-16-8-4-12-34(42)26-28-44(48)52-30-38-24-22-36-20-18-32-10-2-6-14-40(32)46(36)50(38)54/h1-30,53-54H
Molecular Formula C50 H32 N2 O2
CCDC URL https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=KAXPUV&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*