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

IVETAG

Creators

  • 1. University of Strathclyde

Description

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

Files

Files (147.5 MB)

Name Size Download all
md5:1043b8185d9b3a7f35d9fa67fc2d5cb7
147.5 MB Download
md5:0f25fcf37c23690def6f1ca5b4c04c6a
3.7 kB Download

Additional details

Related works

Is supplement to
Journal article: 10.1002/chem.201601686 (DOI)

Domain Specific Metadata

 

Excited States Properties

Property Value
E(S1) SA-CASSCF / eV 4.455
E(S2) SA-CASSCF / eV 4.642
E(T1) SA-CASSCF / eV 4.297
E(T2) SA-CASSCF / eV 4.423
f(S1) SA-CASSCF 0.02100589
f(S2) SA-CASSCF 0.004499316
E(S1) SC-NEVPT2 / eV 2.757
E(S2) SC-NEVPT2 / eV 2.842
E(T1) SC-NEVPT2 / eV 2.846
E(T2) SC-NEVPT2 / eV 2.855
f(S1) SC-NEVPT2 0.013399264
f(S2) SC-NEVPT2 0.002671797

Molecule Identifiers

Property Value
CCDC ID IVETAG
SMILES Cc1nc(cc(n1)c1ccc(cc1)N1c2ccccc2Oc2ccccc12)c1ccc(cc1)N1c2ccccc2Oc2ccccc12
InChI InChI=1S/C41H28N4O2/c1-27-42-32(28-18-22-30(23-19-28)44-34-10-2-6-14-38(34)46-39-15-7-3-11-35(39)44)26-33(43-27)29-20-24-31(25-21-29)45-36-12-4-8-16-40(36)47-41-17-9-5-13-37(41)45/h2-26H,1H3
Molecular Formula C41 H28 N4 O2
CCDC URL https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=IVETAG&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*