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

DORXEP

Creators

  • 1. University of Strathclyde

Description

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

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Additional details

Related works

Is supplement to
Journal article: 10.1002/ejoc.201402774 (DOI)

Domain Specific Metadata

 

Excited States Properties

Property Value
E(S1) SA-CASSCF / eV 5.533
E(S2) SA-CASSCF / eV 5.772
E(T1) SA-CASSCF / eV 3.267
E(T2) SA-CASSCF / eV 3.66
f(S1) SA-CASSCF 0.181673715
f(S2) SA-CASSCF 0.022400548
E(S1) SC-NEVPT2 / eV 4.078
E(S2) SC-NEVPT2 / eV 4.901
E(T1) SC-NEVPT2 / eV 3.421
E(T2) SC-NEVPT2 / eV 3.737
f(S1) SC-NEVPT2 0.133902928
f(S2) SC-NEVPT2 0.019020265

Molecule Identifiers

Property Value
CCDC ID DORXEP
SMILES CC1=C(C=C(S1)c1ccc2c(Cc3ccccc23)c1)C1=C(C2=C(C)SC(=C2)c2ccc3c(Cc4ccccc34)c2)C(F)(F)C(F)(F)C1(F)F
InChI InChI=1S/C41H26F6S2/c1-21-33(19-35(48-21)25-11-13-31-27(17-25)15-23-7-3-5-9-29(23)31)37-38(40(44,45)41(46,47)39(37,42)43)34-20-36(49-22(34)2)26-12-14-32-28(18-26)16-24-8-4-6-10-30(24)32/h3-14,17-20H,15-16H2,1-2H3
Molecular Formula C41 H26 F6 S2
CCDC URL https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=DORXEP&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*