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

ZAQKEK

Creators

  • 1. University of Strathclyde

Description

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

Files

Files (235.3 MB)

Name Size Download all
md5:10757ccccd7bf864076c957cc277c35a
235.3 MB Download
md5:79bfbc8b75c077659296010916a0043c
4.9 kB Download

Additional details

Related works

Is supplement to
Journal article: 10.1002/asia.201601452 (DOI)

Domain Specific Metadata

 

Excited States Properties

Property Value
E(S1) SA-CASSCF / eV 3.522
E(S2) SA-CASSCF / eV 4.027
E(T1) SA-CASSCF / eV 3.52
E(T2) SA-CASSCF / eV 4.027
f(S1) SA-CASSCF 4.17e-05
f(S2) SA-CASSCF 5.95e-05
E(S1) SC-NEVPT2 / eV 3.716
E(S2) SC-NEVPT2 / eV 3.823
E(T1) SC-NEVPT2 / eV 3.716
E(T2) SC-NEVPT2 / eV 3.823
f(S1) SC-NEVPT2 4.4e-05
f(S2) SC-NEVPT2 5.65e-05

Molecule Identifiers

Property Value
CCDC ID ZAQKEK
SMILES CC(C)(C)c1ccc(cc1)N(c1ccc(cc1SN1C(=O)c2ccccc2C1=O)C(C)(C)C)c1ccc(cc1SN1C(=O)c2ccccc2C1=O)C(C)(C)C
InChI InChI=1S/C46H45N3O4S2/c1-44(2,3)28-18-22-31(23-19-28)47(36-24-20-29(45(4,5)6)26-38(36)54-48-40(50)32-14-10-11-15-33(32)41(48)51)37-25-21-30(46(7,8)9)27-39(37)55-49-42(52)34-16-12-13-17-35(34)43(49)53/h10-27H,1-9H3
Molecular Formula C46 H45 N3 O4 S2
CCDC URL https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=ZAQKEK&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*