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

RUZROT

Creators

  • 1. University of Strathclyde

Description

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

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Additional details

Related works

Is supplement to
Journal article: 10.1021/jo0255680 (DOI)

Domain Specific Metadata

 

Excited States Properties

Property Value
E(S1) SA-CASSCF / eV 5.706
E(S2) SA-CASSCF / eV 5.777
E(T1) SA-CASSCF / eV 3.59
E(T2) SA-CASSCF / eV 3.792
f(S1) SA-CASSCF 1.242047206
f(S2) SA-CASSCF 0.12367238
E(S1) SC-NEVPT2 / eV 3.514
E(S2) SC-NEVPT2 / eV 3.657
E(T1) SC-NEVPT2 / eV 2.836
E(T2) SC-NEVPT2 / eV 2.993
f(S1) SC-NEVPT2 0.764746143
f(S2) SC-NEVPT2 0.07828809

Molecule Identifiers

Property Value
CCDC ID RUZROT
SMILES CCOc1ccc2ccccc2c1c1c(OCC)ccc2cc(ccc12)c1ccc2c(ccc(OCC)c2c2c(OCC)ccc3ccccc23)c1
InChI InChI=1S/C48H42O4/c1-5-49-41-25-19-31-13-9-11-15-37(31)45(41)47-39-23-17-33(29-35(39)21-27-43(47)51-7-3)34-18-24-40-36(30-34)22-28-44(52-8-4)48(40)46-38-16-12-10-14-32(38)20-26-42(46)50-6-2/h9-30H,5-8H2,1-4H3
Molecular Formula C48 H42 O4
CCDC URL https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=RUZROT&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*