BenchmarkSet1500
Published April 29, 2026 | Version v1.0
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BEFZIY

Creators

  • 1. University of Strathclyde

Description

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

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Additional details

Related works

Is supplement to
Journal article: 10.1016/j.jfluchem.2016.10.005 (DOI)

Domain Specific Metadata

 

Excited States Properties

Property Value
E(S1) SA-CASSCF / eV 5.371
E(S2) SA-CASSCF / eV 5.498
E(T1) SA-CASSCF / eV 2.992
E(T2) SA-CASSCF / eV 4.098
f(S1) SA-CASSCF 0.098908489
f(S2) SA-CASSCF 0.647674303
E(S1) SC-NEVPT2 / eV 4.091
E(S2) SC-NEVPT2 / eV 4.52
E(T1) SC-NEVPT2 / eV 2.908
E(T2) SC-NEVPT2 / eV 3.919
f(S1) SC-NEVPT2 0.083242664
f(S2) SC-NEVPT2 0.48198375

Molecule Identifiers

Property Value
CCDC ID BEFZIY
SMILES Oc1ccc2ccccc2c1C=NNC(=S)NC1CCCCC1
InChI InChI=1S/C18H21N3OS/c22-17-11-10-13-6-4-5-9-15(13)16(17)12-19-21-18(23)20-14-7-2-1-3-8-14/h4-6,9-12,14,22H,1-3,7-8H2,(H2,20,21,23)
Molecular Formula C18 H21 N3 O1 S1
CCDC URL https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=BEFZIY&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*