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

CILBUU

Creators

  • 1. University of Strathclyde

Description

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

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Additional details

Domain Specific Metadata

 

Excited States Properties

Property Value
E(S1) SA-CASSCF / eV 5.37
E(S2) SA-CASSCF / eV 11.355
E(T1) SA-CASSCF / eV 5.111
E(T2) SA-CASSCF / eV 5.935
f(S1) SA-CASSCF 0.00085123
f(S2) SA-CASSCF 0.548856351
E(S1) SC-NEVPT2 / eV 5.886
E(S2) SC-NEVPT2 / eV 8.576
E(T1) SC-NEVPT2 / eV 5.637
E(T2) SC-NEVPT2 / eV 6.671
f(S1) SC-NEVPT2 0.000932882
f(S2) SC-NEVPT2 0.414509447

Molecule Identifiers

Property Value
CCDC ID CILBUU
SMILES OC(=O)CNH+ (CCNH+ (CC(=O)O- )CC(=O)O- )CCN(CC(O)=O)CC(O)=O
InChI InChI=1S/C14H23N3O10/c18-10(19)5-15(1-3-16(6-11(20)21)7-12(22)23)2-4-17(8-13(24)25)9-14(26)27/h1-9H2,(H,18,19)(H,20,21)(H,22,23)(H,24,25)(H,26,27)
Molecular Formula C14 H23 N3 O10
CCDC URL https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=CILBUU&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*