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

FARHAK

Creators

  • 1. University of Strathclyde

Description

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

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Additional details

Related works

Is supplement to
Journal article: 10.1002/adom.201600304 (DOI)

Domain Specific Metadata

 

Excited States Properties

Property Value
E(S1) SA-CASSCF / eV 4.653
E(S2) SA-CASSCF / eV 5.522
E(T1) SA-CASSCF / eV 4.076
E(T2) SA-CASSCF / eV 4.495
f(S1) SA-CASSCF 0.000172887
f(S2) SA-CASSCF 0.081314651
E(S1) SC-NEVPT2 / eV 2.82
E(S2) SC-NEVPT2 / eV 4.569
E(T1) SC-NEVPT2 / eV 2.812
E(T2) SC-NEVPT2 / eV 3.743
f(S1) SC-NEVPT2 0.000104776
f(S2) SC-NEVPT2 0.067273493

Molecule Identifiers

Property Value
CCDC ID FARHAK
SMILES O1c2ccccc2N(c2cnc3c(ccc4cc(cnc34)N3c4ccccc4Oc4ccccc34)c2)c2ccccc12
InChI InChI=1S/C36H22N4O2/c1-5-13-31-27(9-1)39(28-10-2-6-14-32(28)41-31)25-19-23-17-18-24-20-26(22-38-36(24)35(23)37-21-25)40-29-11-3-7-15-33(29)42-34-16-8-4-12-30(34)40/h1-22H
Molecular Formula C36 H22 N4 O2
CCDC URL https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=FARHAK&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*