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

HESXIP

Creators

  • 1. University of Strathclyde

Description

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

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Additional details

Related works

Is supplement to
Journal article: 10.1016/j.tetlet.2018.01.017 (DOI)

Domain Specific Metadata

 

Excited States Properties

Property Value
E(S1) SA-CASSCF / eV 5.12
E(S2) SA-CASSCF / eV 5.329
E(T1) SA-CASSCF / eV 3.003
E(T2) SA-CASSCF / eV 3.035
f(S1) SA-CASSCF 0.165386868
f(S2) SA-CASSCF 0.288018628
E(S1) SC-NEVPT2 / eV 3.147
E(S2) SC-NEVPT2 / eV 3.199
E(T1) SC-NEVPT2 / eV 2.053
E(T2) SC-NEVPT2 / eV 2.086
f(S1) SC-NEVPT2 0.101657433
f(S2) SC-NEVPT2 0.172898229

Molecule Identifiers

Property Value
CCDC ID HESXIP
SMILES C1OCc2c3ccccc3c(COCc3ccc(COCc4c5ccccc5c(COCc5ccc1cc5)c1ccccc41)cc3)c1ccccc21
InChI InChI=1S/C48H40O4/c1-2-10-38-37(9-1)45-29-49-25-33-17-19-35(20-18-33)27-51-31-47-41-13-5-7-15-43(41)48(44-16-8-6-14-42(44)47)32-52-28-36-23-21-34(22-24-36)26-50-30-46(38)40-12-4-3-11-39(40)45/h1-24H,25-32H2
Molecular Formula C48 H40 O4
CCDC URL https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=HESXIP&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*