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

UGIKUS

Creators

  • 1. University of Strathclyde

Description

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

Files

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Additional details

Related works

Is supplement to
Journal article: 10.3797/scipharm.0907-01 (DOI)

Domain Specific Metadata

 

Excited States Properties

Property Value
E(S1) SA-CASSCF / eV 4.506
E(S2) SA-CASSCF / eV 8.011
E(T1) SA-CASSCF / eV 3.82
E(T2) SA-CASSCF / eV 4.202
f(S1) SA-CASSCF 1.56e-05
f(S2) SA-CASSCF 2.21e-07
E(S1) SC-NEVPT2 / eV 4.735
E(S2) SC-NEVPT2 / eV 8.339
E(T1) SC-NEVPT2 / eV 3.927
E(T2) SC-NEVPT2 / eV 4.154
f(S1) SC-NEVPT2 1.63e-05
f(S2) SC-NEVPT2 2.3e-07

Molecule Identifiers

Property Value
CCDC ID UGIKUS
SMILES CCC1OC(=O)C(C)C(=O)C(C)C(OC2OC(C)CC(C2OC(=O)c2ccccc2)N(C)C)C(C)(CC(=C2OC1(C)C=C2C)C)OC
InChI InChI=1S/C37H53NO9/c1-12-28-36(7)19-21(2)30(47-36)22(3)20-37(8,42-11)32(24(5)29(39)25(6)33(40)44-28)46-35-31(27(38(9)10)18-23(4)43-35)45-34(41)26-16-14-13-15-17-26/h13-17,19,23-25,27-28,31-32,35H,12,18,20H2,1-11H3
Molecular Formula C37 H53 N1 O9
CCDC URL https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=UGIKUS&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*