Published April 29, 2026
| Version v1.0
Dataset
Open
LERGAS
Description
Excited state energies, ORCA output file and optimised ground state geometry of LERGAS. Full dataset available here: BenchmarkSet1500.csv.
Files
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Additional details
Related works
- Is supplement to
- Journal article: 10.1107/S0108270112050822 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 4.968 |
| E(S2) SA-CASSCF / eV | 5.967 |
| E(T1) SA-CASSCF / eV | 3.176 |
| E(T2) SA-CASSCF / eV | 4.24 |
| f(S1) SA-CASSCF | 0.124924468 |
| f(S2) SA-CASSCF | 0.858283996 |
| E(S1) SC-NEVPT2 / eV | 4.114 |
| E(S2) SC-NEVPT2 / eV | 4.267 |
| E(T1) SC-NEVPT2 / eV | 2.953 |
| E(T2) SC-NEVPT2 / eV | 4.046 |
| f(S1) SC-NEVPT2 | 0.107294161 |
| f(S2) SC-NEVPT2 | 0.591694456 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | LERGAS |
| SMILES | Oc1c(C=NNc2ccccc2)cc(Br)cc1N(=O)=O |
| InChI | InChI=1S/C13H10BrN3O3/c14-10-6-9(13(18)12(7-10)17(19)20)8-15-16-11-4-2-1-3-5-11/h1-8,16,18H |
| Molecular Formula | C13 H10 Br1 N3 O3 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=LERGAS&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* |