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

NIYBAA

Creators

  • 1. University of Strathclyde

Description

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

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Additional details

Related works

Is supplement to
Journal article: 10.1039/C3TA15278B (DOI)

Domain Specific Metadata

 

Excited States Properties

Property Value
E(S1) SA-CASSCF / eV 4.773
E(S2) SA-CASSCF / eV 5.328
E(T1) SA-CASSCF / eV 3.103
E(T2) SA-CASSCF / eV 3.841
f(S1) SA-CASSCF 1.331392722
f(S2) SA-CASSCF 0.18253096
E(S1) SC-NEVPT2 / eV 2.943
E(S2) SC-NEVPT2 / eV 3.52
E(T1) SC-NEVPT2 / eV 2.39
E(T2) SC-NEVPT2 / eV 2.936
f(S1) SC-NEVPT2 0.821095626
f(S2) SC-NEVPT2 0.120583104

Molecule Identifiers

Property Value
CCDC ID NIYBAA
SMILES CCCCCCCCCCCCN1c2ccc3ccccc3c2C(C)(C)C1=CC1=C(OCC)C(=O)C1=O
InChI InChI=1S/C33H43NO3/c1-5-7-8-9-10-11-12-13-14-17-22-34-27-21-20-24-18-15-16-19-25(24)29(27)33(3,4)28(34)23-26-30(35)31(36)32(26)37-6-2/h15-16,18-21,23H,5-14,17,22H2,1-4H3
Molecular Formula C33 H43 N1 O3
CCDC URL https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=NIYBAA&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*