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

JIFKAK

Creators

  • 1. University of Strathclyde

Description

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

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Additional details

Related works

Is supplement to
Journal article: 10.1021/np50072a034 (DOI)

Domain Specific Metadata

 

Excited States Properties

Property Value
E(S1) SA-CASSCF / eV 4.557
E(S2) SA-CASSCF / eV 7.095
E(T1) SA-CASSCF / eV 3.452
E(T2) SA-CASSCF / eV 4.566
f(S1) SA-CASSCF 0.005700523
f(S2) SA-CASSCF 0.151561548
E(S1) SC-NEVPT2 / eV 4.963
E(S2) SC-NEVPT2 / eV 6.274
E(T1) SC-NEVPT2 / eV 4.009
E(T2) SC-NEVPT2 / eV 4.606
f(S1) SC-NEVPT2 0.006208253
f(S2) SC-NEVPT2 0.134027046

Molecule Identifiers

Property Value
CCDC ID JIFKAK
SMILES COc1cc(CC2COC(=O)C2(Cc2ccc(OCc3ccccc3)c(OC)c2)OC(=O)c2ccc(cc2)c2ccccc2)ccc1OCc1ccccc1
InChI InChI=1S/C47H42O8/c1-50-43-27-35(18-24-41(43)52-30-33-12-6-3-7-13-33)26-40-32-54-46(49)47(40,55-45(48)39-22-20-38(21-23-39)37-16-10-5-11-17-37)29-36-19-25-42(44(28-36)51-2)53-31-34-14-8-4-9-15-34/h3-25,27-28,40H,26,29-32H2,1-2H3
Molecular Formula C47 H42 O8
CCDC URL https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=JIFKAK&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*