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

BICQEK

Creators

  • 1. University of Strathclyde

Description

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

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Additional details

Related works

Is supplement to
Journal article: 10.1021/ol0488643 (DOI)

Domain Specific Metadata

 

Excited States Properties

Property Value
E(S1) SA-CASSCF / eV 5.459
E(S2) SA-CASSCF / eV 5.75
E(T1) SA-CASSCF / eV 3.578
E(T2) SA-CASSCF / eV 3.637
f(S1) SA-CASSCF 0.333347653
f(S2) SA-CASSCF 0.811709207
E(S1) SC-NEVPT2 / eV 3.481
E(S2) SC-NEVPT2 / eV 3.632
E(T1) SC-NEVPT2 / eV 2.955
E(T2) SC-NEVPT2 / eV 2.989
f(S1) SC-NEVPT2 0.212578172
f(S2) SC-NEVPT2 0.512699497

Molecule Identifiers

Property Value
CCDC ID BICQEK
SMILES CC(C)COc1cc2nc3c(NC(=O)c4cc(OCC(C)C)c5cccc(NC(=O)c6cc(OCC(C)C)c7cccc(NC2=O)c7n6)c5n4)cccc13
InChI InChI=1S/C42H42N6O6/c1-22(2)19-52-34-16-31-40(49)47-29-14-8-11-26-36(54-21-24(5)6)18-33(45-38(26)29)42(51)48-30-15-9-12-27-35(53-20-23(3)4)17-32(44-39(27)30)41(50)46-28-13-7-10-25(34)37(28)43-31/h7-18,22-24H,19-21H2,1-6H3,(H,46,50)(H,47,49)(H,48,51)
Molecular Formula C42 H42 N6 O6
CCDC URL https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=BICQEK&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*