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

UCIXOU

Creators

  • 1. University of Strathclyde

Description

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

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Additional details

Related works

Is supplement to
Journal article: 10.1039/b517700f (DOI)

Domain Specific Metadata

 

Excited States Properties

Property Value
E(S1) SA-CASSCF / eV 2.943
E(S2) SA-CASSCF / eV 4.682
E(T1) SA-CASSCF / eV 2.714
E(T2) SA-CASSCF / eV 3.006
f(S1) SA-CASSCF 0.000190361
f(S2) SA-CASSCF 0.395146888
E(S1) SC-NEVPT2 / eV 2.694
E(S2) SC-NEVPT2 / eV 3.686
E(T1) SC-NEVPT2 / eV 2.542
E(T2) SC-NEVPT2 / eV 2.767
f(S1) SC-NEVPT2 0.00017427
f(S2) SC-NEVPT2 0.311069306

Molecule Identifiers

Property Value
CCDC ID UCIXOU
SMILES CCOC(=O)C1=CN(C(=S)C21N(Cc1ccccc1)c1ccccc1N2Cc1ccccc1)c1ccccc1
InChI InChI=1S/C33H29N3O2S/c1-2-38-31(37)28-24-34(27-18-10-5-11-19-27)32(39)33(28)35(22-25-14-6-3-7-15-25)29-20-12-13-21-30(29)36(33)23-26-16-8-4-9-17-26/h3-21,24H,2,22-23H2,1H3
Molecular Formula C33 H29 N3 O2 S1
CCDC URL https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=UCIXOU&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*