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

QOLLAG

Creators

  • 1. University of Strathclyde

Description

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

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Additional details

Related works

Is supplement to
Journal article: 10.1002/chem.201402569 (DOI)

Domain Specific Metadata

 

Excited States Properties

Property Value
E(S1) SA-CASSCF / eV 3.437
E(S2) SA-CASSCF / eV 3.753
E(T1) SA-CASSCF / eV 1.674
E(T2) SA-CASSCF / eV 3.252
f(S1) SA-CASSCF 1.127789618
f(S2) SA-CASSCF 2.16e-06
E(S1) SC-NEVPT2 / eV 1.823
E(S2) SC-NEVPT2 / eV 2.589
E(T1) SC-NEVPT2 / eV 1.427
E(T2) SC-NEVPT2 / eV 2.635
f(S1) SC-NEVPT2 0.598052097
f(S2) SC-NEVPT2 1.49e-06

Molecule Identifiers

Property Value
CCDC ID QOLLAG
SMILES COCCC1(CCOC)c2cc(Br)ccc2c2cc3C=CN4C(=O)C5=C6N(C=Cc7cc8c9ccc(Br)cc9C(CCOC)(CCOC)c8cc67)C(=O)C5=C4c3cc12
InChI InChI=1S/C48H42Br2N2O6/c1-55-17-11-47(12-18-56-2)37-23-29(49)5-7-31(37)35-21-27-9-15-51-43(33(27)25-39(35)47)41-42(46(51)54)44-34-26-40-36(22-28(34)10-16-52(44)45(41)53)32-8-6-30(50)24-38(32)48(40,13-19-57-3)14-20-58-4/h5-10,15-16,21-26H,11-14,17-20H2,1-4H3
Molecular Formula C48 H42 Br2 N2 O6
CCDC URL https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=QOLLAG&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*