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

XERMUF

Creators

  • 1. University of Strathclyde

Description

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

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Additional details

Related works

Is supplement to
Journal article: 10.1039/C7TC04400C (DOI)

Domain Specific Metadata

 

Excited States Properties

Property Value
E(S1) SA-CASSCF / eV 6.232
E(S2) SA-CASSCF / eV 6.503
E(T1) SA-CASSCF / eV 3.406
E(T2) SA-CASSCF / eV 3.545
f(S1) SA-CASSCF 1.338061215
f(S2) SA-CASSCF 0.148643569
E(S1) SC-NEVPT2 / eV 3.805
E(S2) SC-NEVPT2 / eV 4.797
E(T1) SC-NEVPT2 / eV 3.319
E(T2) SC-NEVPT2 / eV 3.363
f(S1) SC-NEVPT2 0.816958021
f(S2) SC-NEVPT2 0.109643465

Molecule Identifiers

Property Value
CCDC ID XERMUF
SMILES O=C(c1ccc(cc1)C(c1ccccc1)=C(c1ccccc1)c1ccccc1)c1ccc(cc1)C(c1ccccc1)=C(c1ccccc1)c1ccccc1
InChI InChI=1S/C53H38O/c54-53(47-35-31-45(32-36-47)51(43-27-15-5-16-28-43)49(39-19-7-1-8-20-39)40-21-9-2-10-22-40)48-37-33-46(34-38-48)52(44-29-17-6-18-30-44)50(41-23-11-3-12-24-41)42-25-13-4-14-26-42/h1-38H
Molecular Formula C53 H38 O1
CCDC URL https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=XERMUF&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*