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

GEGMUD

Creators

  • 1. University of Strathclyde

Description

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

Files

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Additional details

Related works

Is supplement to
Journal article: 10.1021/acsomega.7b00393 (DOI)

Domain Specific Metadata

 

Excited States Properties

Property Value
E(S1) SA-CASSCF / eV 2.975
E(S2) SA-CASSCF / eV 3.287
E(T1) SA-CASSCF / eV 1.133
E(T2) SA-CASSCF / eV 2.821
f(S1) SA-CASSCF 0.224628281
f(S2) SA-CASSCF 0.151715912
E(S1) SC-NEVPT2 / eV 2.77
E(S2) SC-NEVPT2 / eV 3.142
E(T1) SC-NEVPT2 / eV 1.454
E(T2) SC-NEVPT2 / eV 2.74
f(S1) SC-NEVPT2 0.209194378
f(S2) SC-NEVPT2 0.144987656

Molecule Identifiers

Property Value
CCDC ID GEGMUD
SMILES CCOC(=O)C=CC1=C(N2C(=C1c1ccc(OC)cc1)N=C1N+ (=C(C=C1c1ccc(OC)cc1)c1ccc(OC)cc1)B- 2(F)F)c1ccc(OC)cc1
InChI InChI=1S/C41H36BF2N3O6/c1-6-53-37(48)24-23-34-38(28-11-19-32(51-4)20-12-28)41-45-40-35(26-7-15-30(49-2)16-8-26)25-36(27-9-17-31(50-3)18-10-27)46(40)42(43,44)47(41)39(34)29-13-21-33(52-5)22-14-29/h7-25H,6H2,1-5H3
Molecular Formula C41 H36 B1 F2 N3 O6
CCDC URL https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=GEGMUD&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*