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

LAHBUT

Creators

  • 1. University of Strathclyde

Description

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

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Additional details

Related works

Is supplement to
Journal article: 10.1039/c0dt00261e (DOI)

Domain Specific Metadata

 

Excited States Properties

Property Value
E(S1) SA-CASSCF / eV 3.417
E(S2) SA-CASSCF / eV 4.936
E(T1) SA-CASSCF / eV 3.279
E(T2) SA-CASSCF / eV 4.754
f(S1) SA-CASSCF 0.012181027
f(S2) SA-CASSCF 0.106221992
E(S1) SC-NEVPT2 / eV 2.983
E(S2) SC-NEVPT2 / eV 4.82
E(T1) SC-NEVPT2 / eV 2.931
E(T2) SC-NEVPT2 / eV 4.221
f(S1) SC-NEVPT2 0.010632609
f(S2) SC-NEVPT2 0.103727343

Molecule Identifiers

Property Value
CCDC ID LAHBUT
SMILES COC(=O)C1=C(C(=O)OC)P(=NC1(c1ccccc1)c1ccccc1)(C(C)C)C(C)C
InChI InChI=1S/C25H30NO4P/c1-17(2)31(18(3)4)22(24(28)30-6)21(23(27)29-5)25(26-31,19-13-9-7-10-14-19)20-15-11-8-12-16-20/h7-18H,1-6H3
Molecular Formula C25 H30 N1 O4 P1
CCDC URL https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=LAHBUT&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*