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

GATXEH

Creators

  • 1. University of Strathclyde

Description

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

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Additional details

Related works

Is supplement to
Journal article: 10.1002/chem.201603737 (DOI)

Domain Specific Metadata

 

Excited States Properties

Property Value
E(S1) SA-CASSCF / eV 5.53
E(S2) SA-CASSCF / eV 5.647
E(T1) SA-CASSCF / eV 2.983
E(T2) SA-CASSCF / eV 3.529
f(S1) SA-CASSCF 2.985453086
f(S2) SA-CASSCF 6e-09
E(S1) SC-NEVPT2 / eV 3.011
E(S2) SC-NEVPT2 / eV 4.96
E(T1) SC-NEVPT2 / eV 2.813
E(T2) SC-NEVPT2 / eV 3.256
f(S1) SC-NEVPT2 1.625589436
f(S2) SC-NEVPT2 5e-09

Molecule Identifiers

Property Value
CCDC ID GATXEH
SMILES S1C(=Cc2cc3SC(=Cc3cc12)c1ccc(cc1)N(c1ccccc1)c1ccccc1)c1ccc(cc1)N(c1ccccc1)c1ccccc1
InChI InChI=1S/C46H32N2S2/c1-5-13-37(14-6-1)47(38-15-7-2-8-16-38)41-25-21-33(22-26-41)43-29-35-31-46-36(32-45(35)49-43)30-44(50-46)34-23-27-42(28-24-34)48(39-17-9-3-10-18-39)40-19-11-4-12-20-40/h1-32H
Molecular Formula C46 H32 N2 S2
CCDC URL https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=GATXEH&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*