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

YEHYIW

Creators

  • 1. University of Strathclyde

Description

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

Files

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Additional details

Related works

Is supplement to
Journal article: 10.1002/ejoc.201700800 (DOI)

Domain Specific Metadata

 

Excited States Properties

Property Value
E(S1) SA-CASSCF / eV 2.878
E(S2) SA-CASSCF / eV 3.503
E(T1) SA-CASSCF / eV 1.31
E(T2) SA-CASSCF / eV 3.194
f(S1) SA-CASSCF 0.975803672
f(S2) SA-CASSCF 0.167483158
E(S1) SC-NEVPT2 / eV 2.018
E(S2) SC-NEVPT2 / eV 3.214
E(T1) SC-NEVPT2 / eV 1.388
E(T2) SC-NEVPT2 / eV 2.996
f(S1) SC-NEVPT2 0.684254635
f(S2) SC-NEVPT2 0.153669051

Molecule Identifiers

Property Value
CCDC ID YEHYIW
SMILES COc1ccc(cc1)C1=CC(=C2N1B- (F)(F)N+ 1=C(C=C(c3ccccc3)C1=C2C(F)(F)F)c1ccc(OC)cc1)c1ccccc1
InChI InChI=1S/C36H26BF5N2O2/c1-45-27-17-13-25(14-18-27)31-21-29(23-9-5-3-6-10-23)34-33(36(38,39)40)35-30(24-11-7-4-8-12-24)22-32(44(35)37(41,42)43(31)34)26-15-19-28(46-2)20-16-26/h3-22H,1-2H3
Molecular Formula C36 H26 B1 F5 N2 O2
CCDC URL https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=YEHYIW&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*