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

ZUSWAN

Creators

  • 1. University of Strathclyde

Description

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

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Additional details

Related works

Is supplement to
Journal article: 10.1021/acs.orglett.5b01916 (DOI)

Domain Specific Metadata

 

Excited States Properties

Property Value
E(S1) SA-CASSCF / eV 2.68
E(S2) SA-CASSCF / eV 3.398
E(T1) SA-CASSCF / eV 1.565
E(T2) SA-CASSCF / eV 2.765
f(S1) SA-CASSCF 0.95202616
f(S2) SA-CASSCF 0.448904562
E(S1) SC-NEVPT2 / eV 1.96
E(S2) SC-NEVPT2 / eV 2.51
E(T1) SC-NEVPT2 / eV 1.551
E(T2) SC-NEVPT2 / eV 2.053
f(S1) SC-NEVPT2 0.696314783
f(S2) SC-NEVPT2 0.331552202

Molecule Identifiers

Property Value
CCDC ID ZUSWAN
SMILES FB- 1(F)N2C(=Cc3c4ccccc4c(c4ccccc4)c(c4ccccc4)c23)C(=C2C=C3C(=N+ 12)c1ccccc1C(=C3c1ccccc1)c1ccccc1)c1ccccc1
InChI InChI=1S/C55H35BF2N2/c57-56(58)59-48(35-46-51(38-24-10-3-11-25-38)49(36-20-6-1-7-21-36)43-32-18-19-33-44(43)54(46)59)52(39-26-12-4-13-27-39)47-34-45-41-30-16-17-31-42(41)50(37-22-8-2-9-23-37)53(55(45)60(47)56)40-28-14-5-15-29-40/h1-35H
Molecular Formula C55 H35 B1 F2 N2
CCDC URL https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=ZUSWAN&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*