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

BACCUD

Creators

  • 1. University of Strathclyde

Description

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

Files

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md5:de355856a7cda7aff7a614d9b4a2ee81
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Additional details

Domain Specific Metadata

 

Excited States Properties

Property Value
E(S1) SA-CASSCF / eV 4.838
E(S2) SA-CASSCF / eV 6.393
E(T1) SA-CASSCF / eV 4.173
E(T2) SA-CASSCF / eV 4.347
f(S1) SA-CASSCF 0.013632131
f(S2) SA-CASSCF 0.062650096
E(S1) SC-NEVPT2 / eV 3.809
E(S2) SC-NEVPT2 / eV 4.551
E(T1) SC-NEVPT2 / eV 3.802
E(T2) SC-NEVPT2 / eV 4.337
f(S1) SC-NEVPT2 0.01073265
f(S2) SC-NEVPT2 0.044597353

Molecule Identifiers

Property Value
CCDC ID BACCUD
SMILES COc1ccc(NC(C(=C(F)C(C(F)(F)F)C(F)(F)F)C(F)=C(C(F)(F)F)C(F)(F)F)(C(F)(F)F)C(F)(F)F)cc1
InChI InChI=1S/C19H9F20NO/c1-41-7-4-2-6(3-5-7)40-13(18(34,35)36,19(37,38)39)8(9(20)11(14(22,23)24)15(25,26)27)10(21)12(16(28,29)30)17(31,32)33/h2-5,11,40H,1H3
Molecular Formula C19 H9 F20 N1 O1
CCDC URL https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=BACCUD&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*