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

VICGIY

Creators

  • 1. University of Strathclyde

Description

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

Files

Files (100.1 MB)

Name Size Download all
md5:20d1dc5f62c5f043555f25a272fe39a8
100.1 MB Download
md5:31df93d701a2f2251f6e2baa430afd7c
3.0 kB Download

Additional details

Related works

Is supplement to
Journal article: 10.1002/ejoc.200601052 (DOI)

Domain Specific Metadata

 

Excited States Properties

Property Value
E(S1) SA-CASSCF / eV 2.967
E(S2) SA-CASSCF / eV 2.97
E(T1) SA-CASSCF / eV 2.62
E(T2) SA-CASSCF / eV 2.62
f(S1) SA-CASSCF 0.001317292
f(S2) SA-CASSCF 0.034801891
E(S1) SC-NEVPT2 / eV 2.021
E(S2) SC-NEVPT2 / eV 2.022
E(T1) SC-NEVPT2 / eV 2.048
E(T2) SC-NEVPT2 / eV 2.049
f(S1) SC-NEVPT2 0.000897086
f(S2) SC-NEVPT2 0.023687993

Molecule Identifiers

Property Value
CCDC ID VICGIY
SMILES N#Cc1c2cccccc2c(C#CC#Cc2c3cccccc3c(C#N)c2c2ccccc2)c1c1ccccc1
InChI InChI=1S/C38H20N2/c39-25-35-31-21-11-3-9-19-29(31)33(37(35)27-15-5-1-6-16-27)23-13-14-24-34-30-20-10-4-12-22-32(30)36(26-40)38(34)28-17-7-2-8-18-28/h1-12,15-22H
Molecular Formula C38 H20 N2
CCDC URL https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=VICGIY&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*