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

VUXZAR

Creators

  • 1. University of Strathclyde

Description

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

Files

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Additional details

Related works

Is supplement to
Journal article: 10.1039/C5RA19838K (DOI)

Domain Specific Metadata

 

Excited States Properties

Property Value
E(S1) SA-CASSCF / eV 3.434
E(S2) SA-CASSCF / eV 3.631
E(T1) SA-CASSCF / eV 3.39
E(T2) SA-CASSCF / eV 3.505
f(S1) SA-CASSCF 0.017529892
f(S2) SA-CASSCF 0.070187936
E(S1) SC-NEVPT2 / eV 3.74
E(S2) SC-NEVPT2 / eV 3.95
E(T1) SC-NEVPT2 / eV 3.741
E(T2) SC-NEVPT2 / eV 3.879
f(S1) SC-NEVPT2 0.019092615
f(S2) SC-NEVPT2 0.076351956

Molecule Identifiers

Property Value
CCDC ID VUXZAR
SMILES Cc1ccc2N(Cc3ccccc3)C(=O)C3(NC(=S)N4N(C(CC54C(=O)c4ccccc4C5=O)C=C)C43C(=O)N(Cc3ccccc3)c3ccccc43)c2c1
InChI InChI=1S/C45H35N5O4S/c1-3-31-25-43(38(51)32-18-10-11-19-33(32)39(43)52)50-42(55)46-44(35-24-28(2)22-23-37(35)47(40(44)53)26-29-14-6-4-7-15-29)45(49(31)50)34-20-12-13-21-36(34)48(41(45)54)27-30-16-8-5-9-17-30/h3-24,31H,1,25-27H2,2H3,(H,46,55)
Molecular Formula C45 H35 N5 O4 S1
CCDC URL https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=VUXZAR&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*