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

FETROM

Creators

  • 1. University of Strathclyde

Description

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

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Additional details

Related works

Is supplement to
Journal article: 10.1107/S160053680500019X (DOI)

Domain Specific Metadata

 

Excited States Properties

Property Value
E(S1) SA-CASSCF / eV 2.988
E(S2) SA-CASSCF / eV 4.622
E(T1) SA-CASSCF / eV 2.73
E(T2) SA-CASSCF / eV 2.902
f(S1) SA-CASSCF 0.000230341
f(S2) SA-CASSCF 0.341919875
E(S1) SC-NEVPT2 / eV 3.281
E(S2) SC-NEVPT2 / eV 3.898
E(T1) SC-NEVPT2 / eV 3.133
E(T2) SC-NEVPT2 / eV 3.22
f(S1) SC-NEVPT2 0.000252914
f(S2) SC-NEVPT2 0.288377727

Molecule Identifiers

Property Value
CCDC ID FETROM
SMILES OC(c1ccc(Cl)cc1)=C(N1N=Nc2ccccc12)C(=S)Nc1ccccc1
InChI InChI=1S/C21H15ClN4OS/c22-15-12-10-14(11-13-15)20(27)19(21(28)23-16-6-2-1-3-7-16)26-18-9-5-4-8-17(18)24-25-26/h1-13,27H,(H,23,28)
Molecular Formula C21 H15 Cl1 N4 O1 S1
CCDC URL https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=FETROM&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*