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

VIFZUG

Creators

  • 1. University of Strathclyde

Description

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

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Additional details

Related works

Is supplement to
Journal article: 10.1002/chem.200601735 (DOI)

Domain Specific Metadata

 

Excited States Properties

Property Value
E(S1) SA-CASSCF / eV 3.951
E(S2) SA-CASSCF / eV 4.196
E(T1) SA-CASSCF / eV 2.111
E(T2) SA-CASSCF / eV 3.672
f(S1) SA-CASSCF 1.430225895
f(S2) SA-CASSCF 0.549038314
E(S1) SC-NEVPT2 / eV 2.496
E(S2) SC-NEVPT2 / eV 2.999
E(T1) SC-NEVPT2 / eV 1.728
E(T2) SC-NEVPT2 / eV 2.85
f(S1) SC-NEVPT2 0.903543871
f(S2) SC-NEVPT2 0.392379553

Molecule Identifiers

Property Value
CCDC ID VIFZUG
SMILES CN(C)c1ccc(cc1)C#CC(=CC=C(C#N)C#N)C=C(N1CCCCC1)c1ccc(cc1)N(C)C
InChI InChI=1S/C31H33N5/c1-34(2)29-16-12-25(13-17-29)8-9-26(10-11-27(23-32)24-33)22-31(36-20-6-5-7-21-36)28-14-18-30(19-15-28)35(3)4/h10-19,22H,5-7,20-21H2,1-4H3
Molecular Formula C31 H33 N5
CCDC URL https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=VIFZUG&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*