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

LIFQIA

Creators

  • 1. University of Strathclyde

Description

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

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Additional details

Related works

Is supplement to
Journal article: 10.5517/cc3kqzb (DOI)

Domain Specific Metadata

 

Excited States Properties

Property Value
E(S1) SA-CASSCF / eV 3.515
E(S2) SA-CASSCF / eV 3.585
E(T1) SA-CASSCF / eV 3.42
E(T2) SA-CASSCF / eV 3.479
f(S1) SA-CASSCF 2.75e-05
f(S2) SA-CASSCF 0.078598575
E(S1) SC-NEVPT2 / eV 3.625
E(S2) SC-NEVPT2 / eV 3.715
E(T1) SC-NEVPT2 / eV 3.569
E(T2) SC-NEVPT2 / eV 3.624
f(S1) SC-NEVPT2 2.83e-05
f(S2) SC-NEVPT2 0.081459874

Molecule Identifiers

Property Value
CCDC ID LIFQIA
SMILES COC(=O)C1=C(N(C)c2ccccc12)C(C(=O)OCCCC=C)=C(C(=O)OCCCC=C)C1=C(C(=O)OC)c2ccccc2N1C
InChI InChI=1S/C36H38N2O8/c1-7-9-15-21-45-35(41)29(31-27(33(39)43-5)23-17-11-13-19-25(23)37(31)3)30(36(42)46-22-16-10-8-2)32-28(34(40)44-6)24-18-12-14-20-26(24)38(32)4/h7-8,11-14,17-20H,1-2,9-10,15-16,21-22H2,3-6H3
Molecular Formula C36 H38 N2 O8
CCDC URL https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=LIFQIA&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*