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

ZORLAT

Creators

  • 1. University of Strathclyde

Description

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

Files

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Additional details

Domain Specific Metadata

 

Excited States Properties

Property Value
E(S1) SA-CASSCF / eV 4.217
E(S2) SA-CASSCF / eV 6.142
E(T1) SA-CASSCF / eV 3.751
E(T2) SA-CASSCF / eV 3.941
f(S1) SA-CASSCF 0.029728765
f(S2) SA-CASSCF 0.52441253
E(S1) SC-NEVPT2 / eV 2.778
E(S2) SC-NEVPT2 / eV 3.332
E(T1) SC-NEVPT2 / eV 2.891
E(T2) SC-NEVPT2 / eV 3.246
f(S1) SC-NEVPT2 0.01958528
f(S2) SC-NEVPT2 0.284479534

Molecule Identifiers

Property Value
CCDC ID ZORLAT
SMILES CCOC(=O)C1CN(c2ccccc2)C(=NN(N=C1c1ccccc1)c1ccccc1)c1ccccc1
InChI InChI=1S/C31H28N4O2/c1-2-37-31(36)28-23-34(26-19-11-5-12-20-26)30(25-17-9-4-10-18-25)33-35(27-21-13-6-14-22-27)32-29(28)24-15-7-3-8-16-24/h3-22,28H,2,23H2,1H3
Molecular Formula C31 H28 N4 O2
CCDC URL https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=ZORLAT&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*