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

SUDZEY

Creators

  • 1. University of Strathclyde

Description

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

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Additional details

Related works

Is supplement to
Journal article: 10.1142/S1088424614500692 (DOI)

Domain Specific Metadata

 

Excited States Properties

Property Value
E(S1) SA-CASSCF / eV 2.927
E(S2) SA-CASSCF / eV 3.683
E(T1) SA-CASSCF / eV 1.391
E(T2) SA-CASSCF / eV 2.372
f(S1) SA-CASSCF 0.001179023
f(S2) SA-CASSCF 0.780494933
E(S1) SC-NEVPT2 / eV 1.524
E(S2) SC-NEVPT2 / eV 2.599
E(T1) SC-NEVPT2 / eV 1.26
E(T2) SC-NEVPT2 / eV 2.291
f(S1) SC-NEVPT2 0.001046999
f(S2) SC-NEVPT2 0.322921691

Molecule Identifiers

Property Value
CCDC ID SUDZEY
SMILES CC1=C2NC=C1C(C1=CC=C(N1)C(=C1C=CC(=N1)C(=C1NC(=C2c2ccccc2)C=C1)c1ccccc1)c1ccccc1)c1ccccc1
InChI InChI=1S/C45H34N4/c1-29-34-28-46-45(29)44(33-20-12-5-13-21-33)40-27-26-39(49-40)43(32-18-10-4-11-19-32)38-25-24-37(48-38)42(31-16-8-3-9-17-31)36-23-22-35(47-36)41(34)30-14-6-2-7-15-30/h2-28,41,46-47,49H,1H3
Molecular Formula C45 H34 N4
CCDC URL https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=SUDZEY&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*