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

EPEWIH

Creators

  • 1. University of Strathclyde

Description

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

Files

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Additional details

Related works

Is supplement to
Journal article: 10.1039/C6TB01096B (DOI)

Domain Specific Metadata

 

Excited States Properties

Property Value
E(S1) SA-CASSCF / eV 3.629
E(S2) SA-CASSCF / eV 4.302
E(T1) SA-CASSCF / eV 2.522
E(T2) SA-CASSCF / eV 3.03
f(S1) SA-CASSCF 1.495762496
f(S2) SA-CASSCF 0.441088429
E(S1) SC-NEVPT2 / eV 2.666
E(S2) SC-NEVPT2 / eV 3.031
E(T1) SC-NEVPT2 / eV 2.06
E(T2) SC-NEVPT2 / eV 2.62
f(S1) SC-NEVPT2 1.098893218
f(S2) SC-NEVPT2 0.310766955

Molecule Identifiers

Property Value
CCDC ID EPEWIH
SMILES CN(C)c1ccc(C=CC2=CC(C=C(O2)C=Cc2ccc(cc2)N(C)C)=C(C#N)C(c2ccccc2)=C(C#N)C#N)cc1
InChI InChI=1S/C37H31N5O/c1-41(2)32-16-10-27(11-17-32)14-20-34-22-30(23-35(43-34)21-15-28-12-18-33(19-13-28)42(3)4)36(26-40)37(31(24-38)25-39)29-8-6-5-7-9-29/h5-23H,1-4H3
Molecular Formula C37 H31 N5 O1
CCDC URL https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=EPEWIH&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*